Sulfur or selenium-containing compound derivatives and their pharmaceutical use

Abstract

Provided herein are novel sulfur or selenium-containing compound, compositions containing the compounds, and preparation methods and uses thereof. The sulfur or selenium-containing compounds are compounds represented by Formulae (I) to (II), or tautomers, stereoisomers, prodrugs, crystal forms, isotopically labeled forms, pharmaceutically acceptable salts, hydrates or solvates thereof. The compounds and compositions of the present disclosure can be used to treat diseases or disorders mediated by po1θ, in particular, cancer. (I) (II)

Description

DescriptionTitle of Invention: SULFUR OR SELENIUM-CONTAININGCOMPOUND DERIVATIVES AND THEIRPHARMACEUTICAL USETechnical Field

[0001] The present disclosure relates to sulfur or selenium-containing compounds having inhibitory effects on polymerase theta, pharmaceutical compositions containing the same, and preparation methods and uses thereof.Background Art

[0002] DNA double strand breaks (DSBs) are detrimental to cells as they contribute to genome instability, which can induce cell death. To repair DSBs, three pathways are performed in cells: non-homologous end joining (NHEJ), homologous recombination (HR), and theta-mediated end-joining (TMEJ). The NHEJ pathway joins the broken ends of DNA strands together without using a homologous template. The HR and TMEJ pathways have commonality in that they both use a homologous sequence. However, HR is a high-fidelity DNA repair pathway, and TMEJ is an error-prone DNA repair pathway that uses microhomologies.

[0003] The TMEJ pathway involves poly-(ADP-ribose) polymerase PARP1, DNA ligase III, and Polymerase theta. Polymerase theta (PolO, encoded by POLQ) is a 290kDa polymerase A family enzyme, and is known to mediate the TMEJ pathway (Feng et al., 2019, Nature Communication, 10:4286). PolO possesses a N-terminal helicase-like domain and a C- terminal DNA polymerase domain separated by a non- structured central amino acid sequence. In the TMEJ pathway, the helicase domain of PolO acts to displace Replication Protein A (RPA) bound to a single strand DNA overhang and facilitate annealing of micro- homologous sequences that flank a DSB. Then, the polymerase domain of PolO acts to initiate DNA synthesis to fill in gaps (Zatreanu et al., 2021, Nature Communication, 12:3636).

[0004] The TMEJ pathway is also known as alternative NHEJ (alt-NHEJ) pathway or microhomology-mediated end joining (MMEJ) pathway (Zatreanu et al., 2021, NatureCommunication, 12:3636). The TMEJ pathway serves as an essential backup pathway in the event that the NHEJ or HR pathway is compromised (Higgins, G. S. et al., 2018. Science, 359(6381), 1217-1218). Accordingly, DNA-repair deficient cancers are dependent on other compensatory repair pathway, and HR- or NHEJ-deficient cancers are dependent on the TMEJ backup pathway. Based on the above mechanism, PARP inhibitors (PARPi) were developed, and HR-deficient tumors have been successfully treated by way of applying PARPi. However, PARPi often face the issue of developing resistance (Drzewiecka et al., 2022, Genes, 13: 1101; and Higgins, G. S. et al., 2018. Science, 359(6381), 1217-1218).

[0005] Currently, polO has been identified as another promising therapeutic target for cancers. While polO is overexpressed in various cancers, it is little expressed (largely absent) in normal cells (Higgins, G. S. et al., 2018. Science, 359(6381), 1217-1218; and Ceccaldi et al., 2015, Nature, 518:258). Indeed, human neoplasms including those of the lung, stomach, small intestine, rectum, and colon overexpress polO, and the expression level of polO is particularly high in lung cancer, breast cancer, ovarian cancer, colorectal cancer and gastric cancer, etc. (Drzewiecka et al., 2022, Genes, 13:1101; and Higgins, G. S. et al., 2018. Science, 359(6381), 1217-1218). Furthermore, in vivo tests demonstrated HR-deficient tumors are hypersensitive to inhibition of PolO-mediated DNA repair, leading to synthetic lethality (Ceccaldi et al., 2015, Nature, 518:258; and Drzewiecka et al., 2022, Genes, 13: 1101). PolO depletion causes both HR-proficient and HR-deficient tumor cells to become more sensitive to other treatments such as radiation or chemotherapy (Drzewiecka et al., 2022, Genes, 13: 1101, and Goullet de Rugy T et al., 2016, Biology open, 5(10), 1485- 1492).

[0006] Therefore, there is a need to develop new polO inhibitors that effectively inhibit the TMEJ pathway and can be used for treating cancer.Summary of Invention

[0007] The present disclosure provides novel sulfur or selenium-containing compounds, compositions comprising the same, and preparation methods and uses thereof. The compounds have an inhibitory activity for polymerase theta, and can be effectively used for treating or preventing various types of cancers.

[0008] In one aspect, the present disclosure relates to a compound of Formula (I):

[0010] wherein:

[0011] each of X1, X2and X3is N or CH;

[0012] Y1is S or Se; Y2is N or CH;

[0013] Z is O or S;

[0014] each of R1and R2is independently selected from the group consisting of hydrogen, Ci- G> alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0015] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0016] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3, -SF5, -S(Ci-Ce alkyl), -C(=O)(Ci-Ce alkyl), -C(=O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci- G> alkyl), wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(=O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0017] B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, wherein each of said aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2- Ce alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen;

[0018] C is selected from the group consistingand a PARP inhibitor moiety;

[0019] n is an integer between 0 and 5;

[0020] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14- membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14-membered aryl), -O-(5- to 14- membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O)R4aand, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0021] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8- membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0022] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, or

[0023] R4band R4c, taken together with the carbon atom to which they are attached, form a 3- to 8-memberd carbocyclic ring or 3- to 8-membered heterocyclic ring, wherein each of said carbocyclic ring and heterocyclic ring is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0024] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl;

[0025] each of q, s and t is independently an integer between 0 and 5;

[0026] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0027] or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

[0028]

[0029] In another aspect, the present disclosure relates to a compound of the following Formula (II):

[0031] wherein:

[0032] each of X1, X2and X3is N or CH;

[0033] Y3is N or CH;

[0034] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0035] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-Ce alkynyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-memberedheterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3, -SF5, -S(Ci-Ce alkyl), -C(O)(Ci-Ce alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci- G> alkyl), wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, heterocyclic, aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0036] B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, wherein each of said aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2- Ce alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0038] C is selected from the group consisting ofand a PARP inhibitor moiety;

[0039] n is an integer between 0 and 5;

[0040] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14- membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14-membered aryl), -O-(5- to 14- membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O)R4aand, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8- membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0041] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8- membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl,alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0042] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, or

[0043] R4band R4c, taken together with the carbon atom to which they are attached, form a 3- to 8-memberd carbocyclic ring or 3- to 8-membered heterocyclic ring, wherein each of said carbocyclic ring and heterocyclic ring is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0044] R5is selected from the group consisting of a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, and 5- to 14-membered heteroaryl, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8- membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0045] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl;

[0046] each of q, s and t is independently an integer between 0 and 5;

[0047] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0048] or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

[0049] In another aspect, the present disclosure provides a pharmaceutical composition comprising the compounds disclosed herein, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof, and optionally a pharmaceutically acceptable carrier(s) or excipient(s).

[0050] In another aspect, the present disclosure provides a pharmaceutical composition for treating or preventing diseases or disorders, such as diseases or disorders mediated by polymerase theta, which comprises one or more of the compounds disclosed herein, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof, and optionally a pharmaceutically acceptable carrier(s) or excipient(s). In a specific embodiment, the composition comprises one or more of the compounds in a therapeutically effective amount. In a specific embodiment, the composition comprises one or more of the compounds in a prophylactically effective amount.

[0051] In another aspect, the present disclosure provides the use of the compound disclosed herein, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof, or a pharmaceutical composition disclosed herein, in the manufacture of a medicament for the treatment or prevention of diseases or disorders mediated by polymerase theta.

[0052] In another aspect, the present disclosure provides a method of treating or preventing diseases or disorders, such as diseases or disorders mediated by polymerase theta, in a subject, comprising administering to the subject at least one compound disclosed herein, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof, or a pharmaceutical composition disclosed herein.

[0053] In another aspect, the present disclosure provides the compound disclosed herein, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceuticallyacceptable salt, hydrate, or solvate thereof, or a pharmaceutical composition disclosed herein, for use in treating or preventing diseases or disorders, such as diseases or disorders mediated by polymerase theta.

[0054] Other obj ects and advantages of the present disclosure will be apparent to those skilled in the art from the following specific embodiments, examples, and claims.

[0055]

[0056] Definitions

[0057] Chemical terms

[0058] The definitions of specific functional groups and chemical terms are described in more detail below.

[0059] When a range of values is listed, it is intended to encompass each value and any subrange within the range. For example, “Ci-Ce alkyl” is intended to encompass Ci, C2, C3, C4, C5, C6, C1-C6, C1-C5, C1-C4, C1-C3, C1-C2, C2-C6, C2-C5, C2-C4, C2-C3, C3-C6, c3-c5, C3-C4, C4-C6, C4-C5, and C5-C6 alkyl.

[0060] As used herein (unless otherwise specified), the term “Ci-Ce alkyl” refers to a saturated hydrocarbon group which is straight-chained or branched, and has 1 to 6 carbon atoms. It is also referred to herein as a "lower alkyl" group. In one embodiment, the alkyl group may have 1 to 4 carbon atoms (C1-C4 alkyl) or 3 to 6 carbon atoms (C3-C6 alkyl). Examples of Ci-Ce alkyl group include, but are not limited to methyl, ethyl, n-propyl, isopropyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3- methyl-2-butyl, tert-pentyl, n-hexyl, 2-hexyl, 3 -hexyl, and the like.

[0061] As used herein (unless otherwise specified), the term “Ci-Ce alkylene” refers to a divalent alkyl linking group, which is a linear or branched, saturated hydrocarbon group having 1 to 6 carbon atoms. An alkylene group formally corresponds to an alkane with two C-H bond replaced by points of attachment of the alkylene group to the remainder of the compound. Examples of alkylene groups include, but are not limited to, methylene, ethylene, propan- 1,3 -diyl, propan- 1,2-diyl, butan-l,4-diyl, butan- 1,3 -diyl, butan-l,2-diyl, 2- methyl-propan- 1,3 -diyl and the like.

[0062] As used herein (unless otherwise specified), the term “C2-C6 alkenyl” refers to a hydrocarbon group which is straight-chained or branched, and has 2-6 carbon atoms andone or more carbon-carbon double bonds (e.g., 1, 2, or 3 carbon-carbon double bonds). One or more carbon-carbon double bonds can be internal (e.g., in 2-butenyl) or terminal (e.g., in 1-butenyl). In one embodiment, the alkenyl group may have 2 to 4 carbon atoms. Examples of C2-6 alkenyl group include, but are not limited to, vinyl, 1 -propenyl, 2- propenyl, 1-butenyl, 2-butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, etc.

[0063] As used herein (unless otherwise specified), the term “C2-C6 alkenylene” refers to a divalent alkenyl linking group, which is a linear or branched, saturated hydrocarbon group having 2 to 6 carbon atoms. An alkenylene group formally corresponds to an alkene with two C-H bonds replaced by points of attachment of the alkenylene group to the remainder of the compound. In one embodiment, the alkenylene group may have 1 to 4 carbon atoms (C1-C4 alkenylene) or 1 to 2 carbon atoms (C1-C2 alkenylene).

[0064] As used herein (unless otherwise specified), the term “C2-C6 alkynyl” refers to a hydrocarbon group which is straight-chained or branched, and has 2-6 carbon atoms, one or more carbon-carbon triple bonds (e.g., 1, 2 or 3 carbon-carbon triple bonds) and optionally one or more carbon-carbon double bonds (e.g., 1, 2 or 3 carbon-carbon double bonds). In one embodiment, the alkynyl group may have 2 to 4 carbon atoms. In one embodiment, the alkynyl group does not contain any double bond. One or more carboncarbon triple bonds can be internal (e.g., in 2-butynyl) or terminal (e.g., in 1-butynyl). Examples of C2-6 alkynyl group include, but are not limited to, ethynyl, 1-propynyl, 2- propynyl, 1-butynyl, 2-butynyl, pentynyl, hexynyl, etc.

[0065] As used herein (unless otherwise specified), the term “C2-C6 alkynylene” refers to a divalent alkynyl linking group, which is a linear or branched hydrocarbon group having 2 to 6 carbon atoms and one or more carbon-carbon triple bonds. An alkynylene group formally corresponds to an alkyne with two C-H bonds replaced by points of attachment of the alkynylene group to the remainder of the compound. Examples of alkynylene groups include, but are not limited to, acetylene, l-propyn-l,3-diyl, 2-propyn-l,3-diyl, 1-butyne- 1,4-diyl, 2-butyne-l,4-diyl, 3 -butyne- 1,4-diyl, 1 -butyne- 1,3 -diyl, 2-butyne-l,4-diyl, 3- butyne-l,4-diyl, 3-butyne-2,4-diyl and the like.

[0066] As used herein (unless otherwise specified), the term “Ci-Ce alkoxy” refers to a -OR group, wherein R is substituted or unsubstituted Ci-Ce alkyl. In one embodiment, the alkoxy group may have 1 to 4 carbon atoms. Specifically, Ci-6 alkoxyl includes, but is not limitedto, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n-pentyloxy, n-hexyloxy and 1,2-dimethylbutoxy.

[0067] As used herein (unless otherwise specified), the terms “halo” or “halogen” refers to fluoro (F), chloro (Cl), bromo (Br) and iodo (I). In one embodiment, the halo group is F, Cl or Br. In one embodiment, the halo group is F or Cl. In one embodiment, the halo group is F.

[0068] As used herein (unless otherwise specified), the terms “carbocyclic group” refers to a non-aromatic cyclic hydrocarbon group having from 3 to 15 ring carbon and zero heteroatoms in the non-aromatic ring system. In one embodiment, the carbocyclic group may have 3 to 14, 3 to 12, 5 to 14, 5 to 10, 5 to 8, or 6 to 7 ring carbon atoms. As the foregoing examples illustrate, in certain embodiments, the carbocyclyl group is either monocyclic (“monocyclic carbocyclyl”) or polycyclic (e.g., containing a fused, bridged or spiro ring system such as a bicyclic system (“bicyclic carbocyclyl”) or tricyclic system (“tricyclic carbocyclyl”)) and can be saturated or can contain one or more carbon-carbon double or triple bonds. “Carbocyclyl” also includes ring systems wherein the carbocyclyl ring, as defined above, is fused with one or more aryl or heteroaryl groups wherein the point of attachment is on the carbocyclyl ring, and in such instances, the number of carbons continue to designate the number of carbons in the carbocyclic ring system. Examples of the carbocyclic group include, but are not limited to, cyclopropyl, cyclopropenyl, cyclobutyl, cyclobutenyl, cyclopentyl, cyclopentenyl, cyclohexyl, cyclohexenyl, cyclohexadienyl, cycloheptyl, cycloheptenyl, cycloheptadienyl, cycloheptatrienyl, cyclooctyl, cyclooctenyl, bicyclo[2.2.1]heptyl, bicyclo[2.2.2]octyl, and the like.

[0069] As used herein (unless otherwise specified), the term “3- to 15-membered heterocyclic group” “3-15 membered heterocyclic group”, “3-15 membered heterocyclyf’or the term “3- to 15-membered heterocyclyl” refers to a radical of a 3 - to 15 membered saturated or partially unsaturated ring system which is non-aromatic and has ring carbon atoms and at least one ring heteroatoms, wherein each heteroatom is independently selected from nitrogen, oxygen, sulfur, phosphorus, and silicon. The point of attachment of the heroaryl is on carbon or heteroatom. Unless stated otherwise specifically in the specification, the heterocyclic group is a monocyclic, bicyclic, tricyclic, or tetracyclic ring system, and includes a fused, spiro, or bridged ring system. In one embodiment, the heterocyclyl group may have 2 to 10, 2 to 7, 3 to 10, 3 to 8, 3 to 7, 3 to 6, 3 to 5, 3 to 4, 4 to 8, 4 to 7, 4 to 6, 5to 12, 5 to 8, 5 to 7, 5 to 6, 9 to 11, 9 to 10 ring carbon atoms, and 1 to 4 heteroatoms. In one embodiment, the heterocyclic group may be a 7- to 14-membered bicyclic spiro heterocyclic group.

[0070] Exemplary 3 -membered heterocyclyl groups containing one heteroatom include, without limitation, azirdinyl, oxiranyl, and thiiranyl. Exemplary 4-membered heterocyclyl groups containing one heteroatom include, without limitation, azetidinyl, oxetanyl and thietanyl. Exemplary 5-membered heterocyclyl groups containing one heteroatom include, without limitation, tetrahydrofuranyl, dihydrofuranyl, tetrahydrothiophenyl, dihydrothiophenyl, pyrrolidinyl, dihydropyrrolyl and pyrrolyl-2,5- dione. Exemplary 5-membered heterocyclyl groups containing two heteroatoms include, without limitation, dioxolanyl, oxasulfuranyl, disulfuranyl, and oxazolidin-2-one. Exemplary 5-membered heterocyclyl groups containing three heteroatoms include, without limitation, triazolinyl, oxadiazolinyl, and thiadiazolinyl. Exemplary 6-membered heterocyclyl groups containing one heteroatom include, without limitation, piperidinyl, tetrahydropyranyl, dihydropyridinyl, and thianyl. Exemplary 6-membered heterocyclyl groups containing two heteroatoms include, without limitation, piperazinyl, morpholinyl, pyri dinonyl, dithianyl, dioxanyl. Exemplary 6-membered heterocyclyl groups containing three heteroatoms include, without limitation, pyridazinonyl triazinanyl. Exemplary 7- membered heterocyclyl groups containing one heteroatom include, without limitation, azepanyl, oxepanyl and thiepanyl. Exemplary 8-membered heterocyclyl groups containing one heteroatom include, without limitation, azocanyl, oxecanyl and thiocanyl. Exemplary 10-membered heterocyclyl groups include, without limitation, phthalazinonyl.

[0071] In one embodiment, the heterocyclic group includes a saturated ring radical that comprises carbon atoms and from heteroatoms selected from nitrogen, oxygen, sulfur, phosphorus, and silicon. In an embodiment, the saturated heterocyclic group may have a 3- to 14-membered heterocyclic group. In an embodiment, the saturated heterocyclic group may have a 14-membered bicyclic spiro heterocyclic group. In one embodiment, the saturated heterocyclic group may have 2 to 13, 2 to 12, 2 to 12, 2 to 10, 3 to 13, 3 to 12, 3 to 12, 3 to 11, 3 to 6, 3 to 5, 3 to 4, 4 to 8, 4 to 7, 4 to 6, 5 to 8, 5 to 7, or 5 to 6 ring carbon atoms, and 1 to 4 heteroatoms. Examples of such saturated heterocyclic group include, but are not limited to, dioxolanyl, thienyl [1,3] di thianyl, decahydroisoquinolyl, imidazolinyl, imidazolidinyl, isothiazolidinyl, isoxazolidinyl, morpholinyl,octahydroindolyl, octahydroisoindolyl, 2-oxopiperazinyl, 2-oxopiperidinyl, 2- oxopyrrolidinyl, oxazolidinyl, piperidinyl, piperazinyl, 4-piperidonyl, pyrrolidinyl, pyrazolidinyl, quinuclidinyl, thiazolidinyl, tetrahydrofuryl, trithianyl, tetrahydropyranyl, thiomorpholinyl, thiamorpholinyl, 1-oxo-thiomorpholinyl, and 1,1-dioxo-thiomorpholinyl. Examples of saturated spiro heterocyclic group includes 2-oxa-7-azaspiro[3.5]nonan-7- yi.

[0072] As used herein (unless otherwise specified), the term “Ce-Cu aryl”, “6-14 membered aryl” or “6- to 14-membered aryl” refers to a radical of a carbocyclic aromatic group, whether or not fused to one or more groups, having 6 to 14 ring carbon atoms and zero heteroatoms. In one embodiment, the aryl may have 6- to 10-membered ring carbon atoms. The aryl group may be monocylic or polycylic (e.g., bicyclic or tricyclic). Examples of the aryl group include, but are not limited to, phenyl, naphtyl, anthracyl, and the like. The aryl group also includes ring systems wherein the aryl ring, as defined herein, is fused with one or more cycloalkyl or heterocyclyl groups wherein the point of attachment is on the aryl ring.

[0073] As used herein (unless otherwise specified), the term “Ce-Cu arylene”, “6-14 membered arylene” or “6- to 14-membered arylene” refers to a divalent carbocyclic aromatic group, whether or not fused to one or more groups, having 6 to 14 ring carbon atoms and zero heteroatoms. In one embodiment, the arylene may have 6-10 membered ring carbon atoms. The arylene group may be monocylic or polycylic (e.g., bicyclic or tricyclic). Examples of the arylene group include, but are not limited to, phenylene, naphtylene, anthracylene, and the like. The arylene group also includes ring systems wherein the arylene ring, as defined herein, is fused with one or more cycloalkyl or heterocyclyl groups wherein the point of attachment is on the arylene ring.

[0074] As used herein (unless otherwise specified), the term “5- to 14-membered heteroaryl” or “5-14 membered heteroaryl” refers to any monocyclic or polycyclic (e.g., bi-, or tricyclic) aromatic ring system which has ring carbon atoms and at least one heteroatoms (e.g., nitrogen, oxygen, sulfur, phosphorus, and silicon). The point of attachment of the heroaryl is on carbon or heteroatom. The heteroaryl group also includes ring systems wherein the heteroaryl ring, as defined herein, is fused with one or more cycloalkyl, heterocyclyl or aryl groups wherein the point of attachment is on the heteroaryl ring. Inone embodiment, the heteroaryl group may have 3 to 13, 3 to 12, 3 to 10, 3 to 8, 3 to 7, 4 to 7, 5 to 10, 5 to 7, or 5 to 6 ring carbon atoms or heteroatoms.

[0075] Exemplary 5-membered heteroaryl groups containing one heteroatom include, without limitation, pyrrolyl, furanyl and thiophenyl. Exemplary 5 -membered heteroaryl groups containing two heteroatoms include, without limitation, imidazolyl, pyrazolyl, oxazolyl, isoxazolyl, thiazolyl, and isothiazolyl. Exemplary 5-membered heteroaryl groups containing three heteroatoms include, without limitation, triazolyl, oxadiazolyl, and thiadiazolyl. Exemplary 5-membered heteroaryl groups containing four heteroatoms include, without limitation, tetrazolyl. Exemplary 6-membered heteroaryl groups containing one heteroatom include, without limitation, pyridinyl. Exemplary 6- membered heteroaryl groups containing two heteroatoms include, without limitation, pyridazinyl, pyrimidinyl, and pyrazinyl. Exemplary 6-membered heteroaryl groups containing three or four heteroatoms include, without limitation, triazinyl (e.g., 1,2,4- triazinyl, 1,3,5-triazinyl), and tetrazinyl, respectively. Exemplary 7-membered heteroaryl groups containing one heteroatom include, without limitation, azepinyl, oxepinyl, and thiepinyl. Exemplary 5,6-bicyclic heteroaryl groups include, without limitation, indolyl, isoindolyl, indazolyl, benzotri azolyl, benzothiophenyl, isobenzothiophenyl, benzofuranyl, benzoisofuranyl, benzimidazolyl, benzoxazolyl, benzisoxazolyl, benzoxadi azolyl, benzthiazolyl, benzisothiazolyl, benzthiadi azolyl, indolizinyl, and purinyl. Exemplary 6,6-bicyclic heteroaryl groups include, without limitation, naphthyridinyl, pteridinyl, quinolinyl, isoquinolinyl, cinnolinyl, quinoxalinyl, phthalazinyl, and quinazolinyl.

[0076] As used herein (unless otherwise specified), the term “5- to 14-membered heteroarylene” or “5-14 membered heteroarylene” refers to a divalent heterocyclic aromatic group, whether or not fused to one or more groups, having 5 to 14 ring atoms including heteroatoms (for example, selected from nitrognen, oxygne, sulfur, phosphorus, and silicon). In one embodiment, the heteroarylene may have 5- to 12- or 5- to 10- or 5- to 8- membered ring atoms. The heteroarylene group may be monocylic or polycylic (e.g., bicyclic or tricyclic). Examples of the heteroarylene group include, but are not limited to, pyrrolylene, furanylene, thiophenylene, imidazolylene, pyridinylene, pyrimidinylene, pyrazinylene, tiazolylnylene, and the like. The heteroarylene group also includes ring systems wherein the heteroarylene ring, as defined herein, is fused with one or morecycloalkyl or heterocyclyl groups wherein the point of attachment is on the heteroarylene ring.

[0077] As used herein (unless otherwise specified), the terms “deuterated”, “deuteration”, or “D” means that one or more hydrogens in a compound or group are replaced by deuterium. Deuteration can be mono-, di-, tri-, poly-, or fully -substituted. The term “substituted with one or more deuteriums” can be used interchangeably with “deuterated one or more times”.

[0078] As used herein (unless otherwise specified), the term “non-deuterated compound” refers to a compound whose content of deuterium atoms is not higher than the natural content (0.015%) of deuterium isotope.

[0079] The content of deuterium isotope at a deuterated position is at least greater than the natural content of deuterium isotope (0.015%), alternatively greater than 30%, yet alternatively greater than 50%, yet alternatively greater than 75%, yet alternatively greater than 95%, or yet alternatively greater than 99%.

[0080] As used herein (unless otherwise specified), the term “carbamoyl” refers to the group -C(=O)- NR’R”, where R’ and R” independently represent a hydrogen or a Ci-6 alkyl group.

[0081] As used herein (unless otherwise specified), the term “polycyclic ring” may be a fused ring ring system, a bridged ring system and a spiro ring system. Which system depends on the bridgehead carbon, which is defined as a carbon atom which is shared by at least two rings. A fused ring ring system is a system in which the two or more rings share a covalent bond and have two bridgehead carbons. A bridged ring system is a system in which there is a carbon that is part of two or more rings and the two or more rings are connected by a bridge containing two bridegehead carbons and there are one or more carbons between the two bridegehead carbons. A spiro ring system is a system in which the two or more rings are joined with a single bridgehead carbon. Examples of polycyclic ring includes, but not limited to the following groups:

[0082]

[0083] As used herein, the terms “optional” or “optionally” mean that the subsequently described event or circumstance may occur or may not occur, and that the description includes instances where the event or circumstance occurs as well as instances in which it does not. For example, “optionally substituted” refers to the event or circumstance that a chemical group (for example, the groups defined herein) may be substituted as well as the event or circumstance where a chemical group is not substituted.

[0084] The term “substituted” refers to moieties having substituents replacing hydrogen on one or more carbons of the backbone. It will be understood that “substitution” or “substituted with” includes the implicit proviso that such substitution is in accordance with permitted valence of the substituted atom and the substituent, and that the substitution results in a stable compound, e.g., which does not spontaneously undergo transformation such as by rearrangement, cyclization, elimination, etc. As used herein, the term “substituted” is contemplated to include all permissible substituents of organic compounds. Exemplary substituents on carbon atoms include, but are not limited to, Ci-Ce alkyl, halogen, cyano, deuterium, C2-C6 alkenyl, Ci-Ce alkoxy, -(Ci-Ce alkylene)-OH, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), 3- to 14-membered (e.g., 3- to 10 membered, 5- to 6-membered, 3- to 5-membered) cycloalkyl, hydroxy, amino, -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), -(Ci-Ce alkylene)-N(Ci-Ce alkyl)2, mercapto, -S(Ci-Ce alkyl), - SO2(Ci-Ce alkyl), carbamoyl, oxo, a 3-8 (e.g, 3-6) membered heterocyclic or heteroaryl group, -CORzl(wherein Rzlis selected from the group consisting of hydrogen, Ci-Ce alkyl, 3- to 8-membered cycloalkyl, and halogen), and and -CON(Rz2)(Rz3) (wherein each of Rz2and Rz3is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, or halogen, wherein said alkyl is optionally substituted with one or more selected from Ci-Ce alkyl and halogen; or Rz2and Rz3, taken together with the nitrogen atom to which they are attached, form a nitrogen-containing 3- to 8-membered heterocyclic group, wherein said heterocyclic group is optionally substituted with one or more selected from Ci-Ce alkyl and halogen), wherein each of said alkyl, alkenyl, alkoxy, alkylene, cycloalkyl, heterocyclic or heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen. The number of substituents may be any number as long as valence of ths substitued atom and the substituent permit, for example 1 to 5, 1 to 4, 1 to 3, 1 to 2, 2 to 5, 2 to 4, 2 to 3, 3 to 5, 3 to 4, and the like.

[0085] As used herein, the term "PARP inhibitor moiety" refers to a pharmacopore group of a PARP inhibitor compound, or a radical group derived from the PARP inhibitor compound or the pharmacopore group thereof. Examples of PARP inhibitor moiety include, but not limited to,

[0088] General terms

[0089] The term “about”, when used with a corresponding numeric value, is meant to encompass variations within ± 20% of the numeric value, typically ± 10% of the numeric value, often ± 5% of the numeric value, and most often ± 2% of the numeric value. In one embodiment, the term “about” can mean the numeric value itself.

[0090] Unless particularly stated otherwise, the concept of any expression in singular form should be considered to encompass the concept of the expression in plural form. Therefore, unless particularly stated otherwise, the concept of any article that expresses the concept of singular (for example, “a”, “an”, “the”, and the like in the case of English language) should be considered to encompass the concept of plural.

[0091] Unless particularly stated otherwise, any term used in the present description should be considered as having the conventional meaning for the relevant technical field. Therefore, unless defined otherwise, all the scientific terms and other technical terms used in the present description have the meaning that is generally understood by those skilled in the art to which the present invention pertains. If there is any conflict in meaning, the present description (including the definitions) takes priority.Description of Embodiments

[0092] Compounds of Formula (I) or Formula (II)

[0093] According to an aspect of the present disclosure, provided is a compound of Formula (I) or Formula (II), (including subsets of each formula), or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof.

[0094]

[0095] In one embodiment of the compound of Formula (I):

[0097] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH;

[0098] Y1is S or Se; Y2is N or CH;

[0099] Z is O or S;

[0100] each of R1and R2is independently selected from the group consisting of hydrogen, Ci- G> alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R1and R2is independently selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R1and R2is hydrogen or methyl;

[0101] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0102] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3 , -SF5, -S(Ci-Ce alkyl), -C(O)(Ci-Ce alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci- G> alkyl), preferably, R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 5- to 10-membered carbocyclic group, a 5- to 10-membered heterocyclic group, 6- to 10-membered aryl, 5- to 10-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3 , -SF5, -S(Ci-Ce alkyl), - C(O)(C1-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci-Ce alkyl), more preferably, R3is selected from the group consisting of Ci- Ce alkyl, a 3 - to 14-membered carbocyclic group, a 3 - to 14-membered heterocyclic group, 6- to 14-membered aryl, or 5- to 14-membered heteroaryl, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or spiro bicyclic group, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl, still more preferably, R3is selected from the group consisting of Ci-Ce alkyl, a 3- to 14-membered heterocyclic group containing at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom, or 5- to 14-membered heteroaryl containing at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or spiro bicyclic group, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably one or more selected from Ci-Ce alkyl, a 3 to 6-membered carbocyclic group, halogen, oxo, and amino;

[0103] B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, preferably, B is selected from the group consisting of 6- to 10- membered aryl and 5- to 10-membered heteroaryl, more preferably, B is selected from the group consisting of 6- to 8-membered aryl and 5- to 8-membered heteroaryl, still more preferably, B is 5- to 14-membered heteroaryl containing at least one nitrogen atom as the ring heteroatom, wherein each of said aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2- Ce alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, and halogen, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen, preferably one or more halogens;

[0104] C is selected from the group consisting ofand a PARP inhibitor moiety;

[0105] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0106] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14- membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14-membered aryl), -O-(5- to 14- membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, ^R4<Jcyano, hydroxy, -C(=O) R4aandR4b r4c, preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 10-membered carbocyclic group, a 3- to 10-membered heterocyclic group, 6- to 10-membered aryl, 5- to 10-membered heteroaryl, -O-(3- to 10-membered carbocyclic group), -O-(3- to 10-membered heterocyclic group), -O-(6- to 10-membered aryl), -O-(5- to 10-membered heteroaryl), - NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, C(=O)R4aand, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of said carbocyclic, heterocyclic, aryl, andheteroayl is a monocyclic or spiro bicyclic group, and, preferably, wherein said heterocyclic group and heteroaryl independently contains at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, more preferably each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0107] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8- membered heterocyclic group, halogen, cyano, and hydroxy, preferably, each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5-membered heterocyclic group, halogen, cyano, and hydroxy, more preferably, each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0108] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, preferably each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino, or

[0109] R4band R4c, taken together with the carbon atom to which they are attached, form a 3- to 8-memberd carbocyclic ring or 3- to 8-membered heterocyclic ring, preferably a 3- to 5-memberd carbocyclic ring or 3- to 5-membered heterocyclic ring, wherein each of said carbocyclic ring and heterocyclic ring is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0110] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), preferably each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-63-10 membered heterocyclene, and -C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl;[Oi l 1] each of q, s and t is independently an integer between 0 and 5;

[0112] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl)), preferably, each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, and 5-12 membered arylene;

[0113] the PARP inhibitor moiety is selected from the group consisting of:

[0116] DI is 5-12 membered nitrogen-containing heterocyclyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0117] preferably, DI is 8-12 membered fused bicyclic nitrogen-containing heterocyclyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0118] D2 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0119] preferably, D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl,cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0120] C102is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof,

[0121] preferably, C102is a single bond or Ci-Ce alkylene;

[0122] D3 is 5-12 membered heteroaryl, wherein said heteroaryl is substituted with carbomoyl and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0123] preferably, D3 is 8-10 membered fused bicyclic heteroaryl, wherein said heteroaryl is substituted with carbomoyl and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0124] D4 is a single bond, 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2- Ce alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0125] preferably, D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0126] D5 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0127] preferably, D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0128] D6 is 8-15 membered nitrogen-containing bicycylic or tricyclic fused heterocycylyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0129] preferably, D6 is 10-15 membered nitrogen-containing tricyclic fused heterocycylyl, wherein said heterocycylyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0130] D7 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0131] preferably, D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- G> alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- G> alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0132] D8 is 5-12 membered nitrogen-contanining heterocyclyl, wherein said heterocyclyl is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0133] preferably, D8 is 8-12 membered nitrogen-contanining bicyclic fused heterocyclyl, wherein said heterocyclyl is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0134] D9 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0135] preferably, D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0136] DIO is a 5-12 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0137] preferably, DIO is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0138] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0139] Dl l is a 8-15 membered nitrogen-containing heterocyclic ring, wherein said heterocyclic ring is substituted with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0140] preferably, Dl l is a 12-15 membered nitrogen-containing bicyclic or tricyclic fused heterocyclic ring, wherein said heterocyclic ring is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen; and

[0141] each of D12 and D13 is independently 6-10 membered aryl or 5-12 membered heteroaryl, wherein each of said aryl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto,wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0142] preferably, D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen.

[0143] In one embodiment of the compound of Formula (I),

[0144] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH; more preferably, X2is N, and each of X1and X3is CH;

[0145] Y1is S or Se; Y2is N or CH;

[0146] Z is O or S;

[0147] each of R1and R2is independently selected from the group consisting of hydrogen, Ci- Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R1and R2is independently selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R1and R2is hydrogen or methyl; still more preferably R1is hydrogen and R2is methyl;

[0148] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0149] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, - N3, -SF5, -S(CI-C6alkyl), -C(O)(Ci-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), -N(Ci-Ce alkyl)C(O)(Ci-Ce alkyl), and the following groups, preferably R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0151] more preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0153] still more preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0154]

[0155] wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably one or more selected from Ci-Ce alkyl, a 3 to 6-membered carbocyclic group, halogen, oxo, and amino;

[0156] each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, and amino;

[0157] m is an integer between 0 and 10; preferably, m is an integer between 0 and 5; more preferably, m is an integer 0 or 1; and

[0158] B is selected from the group consisting of:

[0159]

[0160] preferably, B is selected from the group consisting of:

[0163] wherein each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, andalkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen, preferably each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, and halogen, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more halogens;

[0164] C is selected from the group consistingand a PARP inhibitor moiety;

[0165] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0166] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl, -O-(cyclopropyl), - O-(cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:

[0167]

[0168] preferably R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -O-(cyclopropyl), -O-(cyclobutyl), -O-(cyclopentyl), -O- (cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:

[0170] more preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), hydroxy, -C(=O)R4a, groups:

[0172] wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, and tetrahydropyranyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably one or more selected from Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, and amino;

[0173] each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6- membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, carbamoyl,; more preferably, each of R41, R42, R43, R44,R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl,fluoro, chloro, bromo, iodo, cyano, amino, and ; still more preferably, each ofR41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, methyl, cyano, chloro, amino, and; or

[0174] 1 is an integer between 0 and 10; preferably, 1 is an integer between 0 and 5; more preferably, 1 is an integer between 0 and 2;

[0175] o is an integer between 0 and 10; preferably, o is an integer between 0 and 5; more preferably o is an integer between 0 and 2; still more preferably, o is 0;

[0176] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5- membered heterocyclic group, halogen, cyano, and hydroxy, preferably, each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0177] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino, or

[0178] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0179] or

[0180] R4is selected from the group consisting of hydrogen, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl,, and the following groups:

[0181]

[0182] each of R41, R42, R43, R44, R45, R46, R47, R48, R49, R4b, R4cand R4dis as defined above, provided that when R4dis hydroxy, R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, preferably, cyclopropane, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0183] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl, preferably each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0184] more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0186] p is an integer between 1 and 5; each of q, s and t is independently an integer between 0 and 5;

[0187] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0188] preferably, each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-;

[0189] more preferably, each of each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, and phenylene;

[0190] the PARP inhibitor moiety is selected from the group consisting of:

[0196] C101is CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2;

[0197] each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen,

[0198] preferably, each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0199] D2 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-Ce alkenyl, C2-Ce alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0200] preferably, D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0201] C102is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof,

[0202] preferably, C102is a single bond or Ci-Ce alkylene;

[0203] each of C103, C104and C105is independently selected from the group consisting of C, N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2,

[0204] preferably, C103is N, C104is N, and C105is CH; or C103is N, C104is C, and C105is NH;

[0205] each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0206] preferably, each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0207] D4 is a single bond, 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2- Ce alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0208] preferably, D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, andalkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0209] D5 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0210] preferably, D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0211] each of C106, and C107is independently selected from the group consisitng of CH2, CO, NH2, CH(OH), CH(CN), CHF, CHC1, CHBr, CHI, CH(CH3), CH(CH2CH3), CH(CH(CH3)2), CH(CF3), CH(OCH3), and CH(NH2);

[0212] each of C108, C109, C1010, and C1011is independently selected from the group consisitng of N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0213] D7 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0214] preferably, D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy isindependently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0215] each of C1013, C1014, and C1015is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0216] each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen,

[0217] preferably, each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, and Ci-Ce alkoxy, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0218] D9 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-Ce alkenyl, C2-Ce alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0219] preferably, D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0220] D10 is 5-12 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-Ce alkenyl, C2-Ce alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0221] preferably, DIO is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0222] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0223] each of C1016, C1017, C1018, and C1019is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0224] each of D12 and D13 is independently 6-10 membered aryl or 5-12 membered heteroaryl, wherein each of said aryl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0225] preferably, D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0226] preferably,

[0227] the PARP inhibitor moiety is selected from the group consisting of:

[0230] In one embodiment of the compound of Formula (I),

[0231] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH; more preferably, X2is N, and each of X1and X3is CH;

[0232] Y1is S or Se; Y2is N or CH; preferably Y2is N;

[0233] Z is O or S; preferably Z is O;

[0234] each of R1and R2is independently selected from the group consisting of hydrogen, Ci- G> alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R1and R2is independently selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R1and R2is hydrogen or methyl; still more preferably R1is hydrogen and R2is methyl;

[0235] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0236] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl and the following groups, preferably Ci-Ce alkyl and the following groups:

[0238] more preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0240] still more preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0241]

[0242] wherein each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, and amino;

[0243] m is an integer between 0 and 10; preferably, m is an integer between 0 and 5; more preferably m is an integer 0 or 1; and

[0244] still more preferably, R3is selected from the group consisting of Ci-Ce alkyl,

[0246] B is selected from the group consisting of:

[0247]

[0248] preferably B is selected from the group consisting of:

[0251] wherein each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3 -methyl -2 -butyl, tert-pentyl, n-hexyl, 2-hexyl, 3- hexyl, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n- pentyloxy, n-hexyloxy, 1,2-dimethylbutoxy, vinyl, 1 -propenyl, 2-propenyl, 1-butenyl, 2- butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, ethynyl, 1-propynyl, 2-propynyl, 1- butynyl, 2-butynyl, pentynyl, hexynyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3-methyl-2-butyl, tert-pentyl, n-hexyl, 2-hexyl, 3-hexyl, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n-pentyloxy, n-hexyloxy, 1,2-dimethylbutoxy, vinyl, 1 -propenyl, 2- propenyl, 1-butenyl, 2-butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, ethynyl, 1- propynyl, 2-propynyl, 1-butynyl, 2-butynyl, pentynyl, and hexynyl is optionally substituted with one or more selected from methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, secbutyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3-methyl-2-butyl, tert-pentyl, n- hexyl, 2-hexyl, 3-hexyl, fluoro, chloro, bromo and iodo, preferably, each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, methyl, difluoromethyl, methoxy, ethynyl, and chloro;

[0252] still more preferably,wherein Rblis methoxy or ethynyl; Rb3is methyl, difluoromethyl, or chloro, and each of Rb2and Rb4is hydrogen;

[0253] C is selected from the group consisting of / nR4and a PARP inhibitor moiety;

[0254] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0255] R4is selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl, -O-(cyclopropyl), -O- (cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,and the following groups:

[0257] preferably R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -O-(cyclopropyl), -O-(cyclobutyl), -O-(cyclopentyl), -O- (cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:

[0259] more preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), hydroxy, -C(=O)R4a,, and the following groups:

[0261] wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, and tetrahydropyranyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, and amino;

[0262] each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, carbamoyl,; preferably, each ofR41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, amino, and; still more preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, methyl, cyano, chloro, amino, and

[0263] 1 is an integer between 0 and 10; preferably, 1 is an integer between 0 and 5; more preferably, 1 is an integer between 0 and 2;

[0264] o is an integer between 0 and 10; preferably, o is an integer between 0 and 5; more preferably o is an integer between 0 and 2; still more preferably, o is 0;

[0265] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5- membered heterocyclic group, halogen, cyano, and hydroxy, preferably, each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy, more preferably R4ais selected from the group consisting of Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy and R4dis Ci-Ce alkyl, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0266] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, more preferably, each of R4band R4cis independently selected from hydrogen and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino, or

[0267] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0268] still more preferably, R4is selected from the group consisting of hydrogen, methoxy, A^R4dhydroxy, cyclopropyl, -NH2, -C(=O)R4a,R4b r4c, and the following groups:

[0269]

[0270] R4ais selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, and hydroxy; preferably, R4ais selected from the group consisting of hydrogen, methoxy, cyclopropyl, and hydroxy;

[0271] R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, hydroxy and cyano; preferably, R4dis selected from the group consisting of hydrogen, methyl, methoxy, hydroxy, and cyano;

[0272] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, methyl, methoxy, hydroxy, more preferably each of R4band R4cis independently selected from hydrogen and hydroxy, or

[0273] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane;

[0274] more preferably, R4is selected from the group consisting of hydrogen, methoxy, hydroxy, cyclopropyl, -NH2 and the following groups:

[0277] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl;

[0278] each of q, s and t is independently an integer between 0 and 5;

[0279] preferably each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0280] more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0282] (wherein p is an integer between 1 and 5);

[0283] still more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0284]

[0285] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0286] preferably, each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-;

[0287] more preferably, each of each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, and phenylene;

[0288]

[0289] the PARP inhibitor moiety is selected from the group consisting of:

[0290]

[0291]

[0295] C101is CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3,COCH3, and CNH2;

[0296] each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0297] D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0298] C102is a single bond or Ci-Ce alkylene;

[0299] each of C103, C104and C105is independently selected from the group consisting of C, N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2,

[0300] preferably, C103is N, C104is N, and C105is CH; or C103is N, C104is C, and C105is NH;

[0301] each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0302] D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0303] D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0304] each of C106, and C107is independently selected from the group consisitng of CH2, CO, NH2, CH(OH), CH(CN), CHF, CHC1, CHBr, CHI, CH(CH3), CH(CH2CH3), CH(CH(CH3)2), CH(CF3), CH(OCH3), and CH(NH2);

[0305] each of C108, C109, C1010, and C1011is independently selected from the group consisitng of N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0306] D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0307] each of C1013, C1014, and C1015is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0308] each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, and Ci-Ce alkoxy, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0309] D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0310] D10 is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0311] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-Ce alkenylene, C2-Ce alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0312] each of C1016, C1017, C1018, and C1019is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0313] D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen

[0314] preferably,

[0315] the PARP inhibitor moiety is selected from the group consisting of:

[0317] more preferably,

[0318] the PARP inhibitor moiety is selected from the group consisting of :

[0319]

[0320]

[0321] In one embodiment of the compound of Formula (II):

[0323] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH;

[0324] Y3is N or CH;

[0325] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0326] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3 , -SF5, -S(Ci-Ce alkyl), -C(O)(Ci-Ce alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci- G> alkyl), preferably, R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 5- to 10-membered carbocyclic group, a 5- to 10-membered heterocyclic group, 6- to 10-membered aryl, 5- to 10-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3 , -SF5, -S(Ci-Ce alkyl), - C(O)(C1-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci-Ce alkyl), more preferably, R3is selected from the group consisting of Ci- Ce alkyl, a 3 - to 14-membered carbocyclic group, a 3 - to 14-membered heterocyclic group, 6- to 14-membered aryl, or 5- to 14-membered heteroaryl, still more preferably, R3is selected from the group consisting of Ci-Ce alkyl, a 3- to 14-membered heterocyclic group, or 5- to 14-membered heteroaryl, wherein each of said heterocyclic and heteroaryl independently contains at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or spiro bicyclic group, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6- membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, a 3 to 6-membered carbocyclic group, halogen, oxo, and amino;

[0327] B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, preferably, B is selected from the group consisting of 6- to 10- membered aryl and 5- to 10-membered heteroaryl, more preferably, B is selected from the group consisting of 6- to 8-membered aryl and 5- to 8-membered heteroaryl, still more preferably, B is 5- to 14-membered heteroaryl containing at least one nitrogen atom as the ring heteroatom, wherein each of said aryl and heteroaryl is independently optionallysubstituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2- Ce alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, and halogen, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen, preferably one or more halogen;

[0329] C is selected from the group consisting of XHnR4and a PARP inhibitor moiety;

[0330] n is an integer between 0 and 5;

[0331] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14- membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14-membered aryl), -O-(5- to 14- membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O) R4aand, preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 10-membered carbocyclic group, a 3- to 10-membered heterocyclic group, 6- to 10-membered aryl, 5- to 10-membered heteroaryl, -O-(3- to 10-membered carbocyclic group), -O-(3- to 10-membered heterocyclic group), -O-(6- to 10-membered aryl), -O-(5- to 10-membered heteroaryl), - NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, C(=O)R4aX^R4dandR4b r4c, more preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14- membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14- membered aryl), -O-(5- to 14-membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O) R4aand, wherein saidheterocyclic and heteroaryl independently contains at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of said carbocyclic, heterocyclic, aryl, and heteroayl is a monocyclic or spiro bicyclic group, and wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci- G> alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, more preferably each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0332] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8- membered heterocyclic group, halogen, cyano, and hydroxy, preferably, each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5-membered heterocyclic group, halogen, cyano, and hydroxy, more preferably, each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0333] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino, or

[0334] R4band R4c, taken together with the carbon atom to which they are attached, form a 3- to 8-memberd carbocyclic ring or 3- to 8-membered heterocyclic ring, preferably a 3- to 5- memberd carbocyclic ring or 3- to 5-membered heterocyclic ring, wherein each of said carbocyclic ring and heterocyclic ring is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0335] R5is selected from the group consisting of a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, and 5- to 14-membered heteroaryl, preferably, R5is selected from the group consisting of a 3- to 10-membered carbocyclic group, a 3- to 10-membered heterocyclic group, 6- to 10-membered aryl, and 5- to 10-membered heteroaryl, more preferably, R5is selected from the group consisting of a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, 6- membered aryl, and 5- to 6-membered heteroaryl, still more preferably, R5is selected from the group consisting of a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, and 5- to 14-membered heteroaryl, wherein said heterocyclic and heteroaryl independently contain at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0336] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene,cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl;

[0337] preferably each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0338] each of q, s and t is independently an integer between 0 and 5;

[0339] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0340] the PARP inhibitor moiety is selected from the group consisting of:

[0343] DI is 5-12 membered nitrogen-containing heterocyclyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0344] preferably, DI is 8-12 membered fused bicyclic nitrogen-containing heterocyclyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0345] D2 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0346] preferably, D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0347] C102is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof,

[0348] preferably, C102is a single bond or Ci-Ce alkylene;

[0349] D3 is 5-12 membered heteroaryl, wherein said heteroaryl is substituted with carbomoyl and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0350] preferably, D3 is 8-10 membered fused bicyclic heteroaryl, wherein said heteroaryl is substituted with carbomoyl and is optionally substituted with one or more selected fromCi-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0351] D4 is a single bond, 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2- Ce alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0352] preferably, D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0353] D5 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0354] preferably, D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0355] D6 is 8-15 membered nitrogen-containing bicycylic or tricyclic fused heterocycylyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl,halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0356] preferably, D6 is 10-15 membered nitrogen-containing tricyclic fused heterocycylyl, wherein said heterocycylyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen; and

[0357] D7 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0358] preferably, D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0359] D8 is 5-12 membered nitrogen-contanining heterocyclyl, wherein said heterocyclyl is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0360] preferably, D8 is 8-12 membered nitrogen-contanining bicyclic fused heterocyclyl, wherein said heterocyclyl is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0361] D9 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0362] preferably, D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0363] D10 is 5-12 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0364] preferably, D10 is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0365] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0366] Dl l is a 8-15 membered nitrogen-containing heterocyclic ring, wherein said heterocyclic ring is substituted with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0367] preferably, Dl l is a 12-15 membered nitrogen-containing bicyclic or tricyclic fused heterocyclic ring, wherein said heterocyclic ring is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0368] each of D12 and D13 is independently 6-10 membered aryl or 5-12 membered heteroaryl, wherein each of said aryl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0369] preferably, D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen.

[0370]

[0371] In one embodiment of the compound of Formula (II),

[0372] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH; more preferably, X2is N, and each of X1and X3is CH

[0373] Y3is N or CH;

[0374] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0375] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, - N3, -SF5, -S(CI-C6alkyl), -C(O)(Ci-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), -N(Ci-Ce alkyl)C(O)(Ci-Ce alkyl), and the following groups, preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0376]

[0377] more preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0379] still more preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0380]

[0381] wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, a 3 to 6-membered carbocyclic group, halogen, oxo, and amino;

[0382] each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, and amino;

[0383] m is an integer between 0 and 10; preferably, m is an integer between 0 and 5; more preferably, m is an integer 0 or 1; and

[0384] B is selected from the group consisting of:

[0386] preferably, B is selected from the group consisting of

[0389] wherein each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano,hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen, preferably, each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, and halogen, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more halogens;

[0391] C is selected from the group consisting ofand a PARP inhibitor moiety;

[0392] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0393] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl, -O-(cyclopropyl), - O-(cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:

[0394]

[0395] preferably R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -O-(cyclopropyl), -O-(cyclobutyl), -O-(cyclopentyl), -O- (cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo,R4dC\R4diodo, cyano, hydroxy, -C(=O)R4a,R4b r4c, and the following groups:

[0397] more preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), hydroxy, -C(=O)R4a,X .R4R41> / R4C, and the following groups:

[0399] wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, and tetrahydropyranyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, and amino;

[0400] each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6- membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, carbamoyl,, more preferably, each of R41, R42, R43, R44,R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, amino, and. still more preferably, each ofR41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, methyl, cyano, chloro, amino, and; or

[0401] 1 is an integer between 0 and 10; preferably, 1 is an integer between 0 and 5; more preferably, 1 is an integer between 0 and 2;

[0402] o is an integer between 0 and 10; preferably, o is an integer between 0 and 5; more preferably o is an integer between 0 and 2; still more preferably, o is 0;

[0403] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5- membered heterocyclic group, halogen, cyano, and hydroxy, preferably, each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0404] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino, or

[0405] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0406] R5is selected from the following groups:

[0410] each of R5a, R5b, R5c, R5d, R5e, and R5fis selected from the group consisting of hydrogen, Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R5a, R5b, R5C, R5d, R5e, and R5fis selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R5a, R5b, R5c, R5d, R5e, and R5fis hydrogen or methyl.

[0411] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0412] each of q, s and t is independently an integer between 0 and 5;

[0413] preferably each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0414] more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0416] (wherein p is an integer between 1 and 5);

[0417] still more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0419] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0420] preferably, each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-;

[0421] more preferably, each of each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, and phenylene;

[0422] the PARP inhibitor moiety is selected from the group consisting of:

[0428] C101is CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3,COCH3, and CNH2;

[0429] each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen,

[0430] preferably, each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0431] D2 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0432] preferably, D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0433] C102is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof,

[0434] preferably, C102is a single bond or Ci-Ce alkylene;

[0435] each of C103, C104and C105is independently selected from the group consisting of C, N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2,

[0436] preferably, C103is N, C104is N, and C105is CH; or C103is N, C104is C, and C105is NH;

[0437] each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0438] preferably, each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0439] D4 is a single bond, 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2- Ce alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0440] preferably, D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0441] D5 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0442] preferably, D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0443] each of C106, and C107is independently selected from the group consisitng of CH2, CO, NH2, CH(OH), CH(CN), CHF, CHC1, CHBr, CHI, CH(CH3), CH(CH2CH3), CH(CH(CH3)2), CH(CF3), CH(OCH3), and CH(NH2);

[0444] each of C108, C109, C1010, and C1011is independently selected from the group consisitng of N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0445] D7 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0446] preferably, D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0447] each of C1013, C1014, and C1015is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0448] each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, andalkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen,

[0449] preferably, each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, and Ci-Ce alkoxy, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0450] D9 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0451] preferably, D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0452] D10 is 5-12 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0453] preferably, D10 is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0454] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0455] each of C1016, C1017, C1018, and C1019is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0456] each of D12 and D13 is independently 6-10 membered aryl or 5-12 membered heteroaryl, wherein each of said aryl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-Ce alkenyl, C2-Ce alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0457] preferably, D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0458] preferably,

[0459] the PARP inhibitor moiety is selected from the group consisting of:

[0461]

[0462] In one embodiment of the compound of Formula (II),

[0463] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH; more preferably, X2is N, and each of X1and X3is CH

[0464] Y3is N or CH; preferably, Y3is N;

[0465] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0466] R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0467]

[0468] preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0470] more preferably, R3is selected from the group consisting of Ci-Ce alkyl and the following groups:

[0471]

[0472] wherein each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, and amino;

[0473] m is an integer between 0 and 10; preferably, m is an integer between 0 and 5; more preferably m is an integer 0 or 1; and

[0474] still more preferably, R3is selected from the group consisting of methyl,

[0477] B is selected from the group consisting of:

[0479] preferably, B is selected from the group consisting of

[0482] wherein each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3 -methyl -2 -butyl, tert-pentyl, n-hexyl, 2-hexyl, 3- hexyl, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n- pentyloxy, n-hexyloxy, 1,2-dimethylbutoxy, vinyl, 1 -propenyl, 2-propenyl, 1-butenyl, 2- butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, ethynyl, 1-propynyl, 2-propynyl, 1- butynyl, 2-butynyl, pentynyl, hexynyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3-methyl-2-butyl, tert-pentyl, n-hexyl, 2-hexyl, 3-hexyl, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n-pentyloxy, n-hexyloxy, 1,2-dimethylbutoxy, vinyl, 1 -propenyl, 2- propenyl, 1-butenyl, 2-butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, ethynyl, 1- propynyl, 2-propynyl, 1-butynyl, 2-butynyl, pentynyl, and hexynyl is optionally substituted with one or more selected from methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, secbutyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3-methyl-2-butyl, tert-pentyl, n- hexyl, 2-hexyl, 3-hexyl, fluoro, chloro, bromo and iodo, preferably, each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, methyl, difluoromethyl, methoxy, ethynyl, and chloro;

[0483] more preferably,, wherein Rblis methoxy or ethynyl; Rb3is methyl, difluoromethyl, or chloro, and each of Rb2and Rb4is hydrogen;

[0485] C is selected from the group consisting of XHnR4and a PARP inhibitor moiety;

[0486] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0487] R4is selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl, -O-(cyclopropyl), -O- (cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Cex R- alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,R4bZR4C and the following groups:

[0489] preferably R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -O-(cyclopropyl), -O-(cyclobutyl), -O-(cyclopentyl), -O- (cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:

[0491] more preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), hydroxy, -C(=O)R4a,and the following groups:

[0493] wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, and tetrahydropyranyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, and amino;

[0494] each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, carbamoyl,, preferably, each ofR41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, amino, andmore preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, methyl, cyano, chloro, amino,and

[0495] 1 is an integer between 0 and 10; preferably, 1 is an integer between 0 and 5; more preferably, 1 is an integer between 0 and 2;

[0496] o is an integer between 0 and 10; preferably, o is an integer between 0 and 5; more preferably o is an integer between 0 and 2; still more preferably, o is 0;

[0497] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5- membered heterocyclic group, halogen, cyano, and hydroxy, preferably, each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino;

[0498] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino, or

[0499] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0500] preferably,

[0501] R4is selected from the group consisting of hydrogen, methoxy, hydroxy, cyclopropyl,-NH2, -C(=O)R4a,, and the following groups:

[0502]

[0503] R4ais selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, and hydroxy; preferably, R4ais selected from the group consisting of hydrogen, methoxy, cyclopropyl, and hydroxy;

[0504] R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, hydroxy and cyano; preferably, R4dis selected from the group consisting of hydrogen, methyl, methoxy, hydroxy, and cyano;

[0505] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, methyl, methoxy, hydroxy, or

[0506] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane;

[0507] more preferably,

[0508] R4is selected from the group consisting of hydrogen, methoxy, hydroxy, cyclopropyl,-NH2 and the following groups:

[0509]

[0510]

[0511] R5is selected from the following groups:

[0512]

[0513] preferably, R5is selected from the following groups:

[0515] more preferably, R5is selected from the following groups:

[0517] each of R5a, R5b, R5c, R5d, R5e, and R5fis selected from the group consisting of hydrogen,Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R5a, R5b, R5C, R5d, R5e, and R5fis selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R5a, R5b, R5c, R5d, R5e, and R5fis hydrogen or methyl;

[0518] more preferably, R5is selected from the following groups:

[0519]

[0520] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene,cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0521] each of q, s and t is independently an integer between 0 and 5;

[0522] preferably each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0523] more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0524]

[0525] (wherein p is an integer between 1 and 5);

[0526] still more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0527]

[0528] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0529] preferably, each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-;

[0530] more preferably, each of each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, and phenylene;

[0531] the PARP inhibitor moiety is selected from the group consisting of:

[0537] C101is CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3,COCH3, and CNH2;

[0538] each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0539] D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0540] C102is a single bond or Ci-Ce alkylene;

[0541] each of C103, C104and C105is independently selected from the group consisting of C, N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2,

[0542] preferably, C103is N, C104is N, and C105is CH; or C103is N, C104is C, and C105is NH;

[0543] each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0544] D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0545] D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0546] each of C106, and C107is independently selected from the group consisitng of CH2, CO, NH2, CH(OH), CH(CN), CHF, CHC1, CHBr, CHI, CH(CH3), CH(CH2CH3), CH(CH(CH3)2), CH(CF3), CH(OCH3), and CH(NH2);

[0547] each of C108, C109, C1010, and C1011is independently selected from the group consisitng of N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0548] D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0549] each of C1013, C1014, and C1015is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0550] each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, and Ci-Ce alkoxy, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0551] D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0552] D10 is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0553] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-Ce alkenylene, C2-Ce alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0554] each of C1016, C1017, C1018, and C1019is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0555] D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen

[0556] preferably,

[0557] the PARP inhibitor moiety is selected from the group consisting of:

[0559] more preferably,

[0560] the PARP inhibitor moiety is selected from the group consisting of:

[0561] ;

[0562]

[0563] Non-limiting exemplary embodiments of the compounds of Formula (I)

[0564]

[0565] In one embodiment, the present disclosure relates to a compound of Formula (la), Formula (lb), Formula (Ic), Formula (Id), Formula (le), Formula (If), Formula (Ig) and Formula (Ih):

[0574] preferably, the present disclosure relates to a compound selected from Formula (la-1) to (Ih-3) as follows:

[0599] wherein:

[0600] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH;

[0601] each of R1and R2is independently selected from the group consisting of hydrogen, Ci- G> alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R1and R2is independently selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R1and R2is hydrogen or methyl; still more preferably R1is hydrogen and R2is methyl;

[0602] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0603] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3 , -SF5, -S(Ci-Ce alkyl), -C(O)(Ci-Ce alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci-Ce alkyl), preferably, R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 5- to 10-membered carbocyclic group, a 5- to 10-membered heterocyclic group, 6- to 10-membered aryl, 5- to 10-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3 , -SF5, -S(Ci-Ce alkyl), - C(O)(C1-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci-Ce alkyl), wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or spiro bicyclic group, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6- membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0604] B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, preferably, B is selected from the group consisting of 6- to 10- membered aryl and 5- to 10-membered heteroaryl, more preferably, B is selected from the group consisting of 6- to 8-membered aryl and 5- to 8-membered heteroaryl, still more preferably, B is selected from the group consisting of 6-membered aryl and 6-membered heteroaryl, wherein each of said aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen;

[0605] C is selected from the group consisting ofand a PARP inhibitor moiety;

[0606] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0607] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14- membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14-membered aryl), -O-(5- to 14- membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen,cyano, hydroxy, -C(=O) R4aand, preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 10-membered carbocyclic group, a 3- to 10-membered heterocyclic group, 6- to 10-membered aryl, 5- to 10-membered heteroaryl, -O-(3- to 10-membered carbocyclic group), -O-(3- to 10-membered heterocyclic group), -O-(6- to 10-membered aryl), -O-(5- to 10-membered heteroaryl), - NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, C(=O)R4aand, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of said carbocyclic, heterocyclic, aryl, and heteroayl is a monocyclic or spiro bicyclic group, and wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8- membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6- membered carbocyclic group, a 3- to 6-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0608] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8- membered heterocyclic group, halogen, cyano, and hydroxy, preferably, each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5-membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0609] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with oneor more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, or

[0610] R4band R4c, taken together with the carbon atom to which they are attached, form a 3- to 8-memberd carbocyclic ring or 3- to 8-membered heterocyclic ring, preferably a 3- to 5- memberd carbocyclic ring or 3- to 5-membered heterocyclic ring, wherein each of said carbocyclic ring and heterocyclic ring is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0611] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl;

[0612] each of q, s and t is independently an integer between 0 and 5;

[0613] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0614] the PARP inhibitor moiety is selected from the group consisting of:

[0615]

[0616]

[0617] DI is 5-12 membered nitrogen-containing heterocyclyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0618] preferably, DI is 8-12 membered fused bicyclic nitrogen-containing heterocyclyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0619] D2 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0620] preferably, D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0621] C102is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof,

[0622] preferably, C102is a single bond or Ci-Ce alkylene;

[0623] D3 is 5-12 membered heteroaryl, wherein said heteroaryl is substituted with carbomoyl and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0624] preferably, D3 is 8-10 membered fused bicyclic heteroaryl, wherein said heteroaryl is substituted with carbomoyl and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0625] D4 is a single bond, 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2- Ce alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0626] preferably, D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0627] D5 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0628] preferably, D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0629] D6 is 8-15 membered nitrogen-containing bicycylic or tricyclic fused heterocycylyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0630] preferably, D6 is 10-15 membered nitrogen-containing tricyclic fused heterocycylyl, wherein said heterocycylyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen; and

[0631] D7 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0632] preferably, D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- G> alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0633] D8 is 5-12 membered nitrogen-contanining heterocyclyl, wherein said heterocyclyl is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0634] preferably, D8 is 8-12 membered nitrogen-contanining bicyclic fused heterocyclyl, wherein said heterocyclyl is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0635] D9 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0636] preferably, D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0637] D10 is 5-12 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Cealkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0638] preferably, DIO is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0639] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0640] Dl l is a 8-15 membered nitrogen-containing heterocyclic ring, wherein said heterocyclic ring is substituted with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0641] preferably, Dl l is a 12-15 membered nitrogen-containing bicyclic or tricyclic fused heterocyclic ring, wherein said heterocyclic ring is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0642] each of D12 and D13 is independently 6-10 membered aryl or 5-12 membered heteroaryl, wherein each of said aryl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0643] preferably, D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen.

[0644]

[0645] In the embodiment of the compound of Formula (la), Formula (lb), Formula (Ic), Formula (Id), Formula (le), Formula (If), Formula (Ig) and Formula (Ih), preferably, the compound selected from Formula (la-1) to (Ih-3);

[0646] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH; more preferably, X2is N, and each of X1and X3is CH

[0647] each of R1and R2is independently selected from the group consisting of hydrogen, Ci- Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R1and R2is independently selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R1and R2is hydrogen or methyl; still more preferably R1is hydrogen and R2is methyl;

[0648] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0649] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, - N3, -SF5, -S(CI-C6alkyl), -C(O)(Ci-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), -N(Ci-Ce alkyl)C(O)(Ci-Ce alkyl), and the following groups:

[0651] wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0652] each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0653] m is an integer between 0 and 10; preferably, m is an integer between 0 and 5; more preferably, m is an integer 0 or 1; and

[0654] B is selected from the group consisting of:

[0655]

[0656]

[0657] wherein each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen;

[0658] C is selected from the group consisting of / MnR4and a PARP inhibitor moiety;

[0659] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0660] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl, -O-(cyclopropyl), - O-(cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,and the following groups:

[0661]

[0662] wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, and tetrahydropyranyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0663] each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6- membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, carbamoyl,, more preferably, each of R41, R42, R43, R44,R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl,Afluoro, chloro, bromo, iodo, cyano, amino, and , still more preferably, each ofR41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, methyl, cyano, chloro, amino, and; or

[0664] 1 is an integer between 0 and 10; preferably, 1 is an integer between 0 and 5; more preferably, 1 is an integer between 0 and 2;

[0665] o is an integer between 0 and 10; preferably, o is an integer between 0 and 5; more preferably o is an integer between 0 and 2; still more preferably, o is 0;

[0666] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5- membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0667] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, or

[0668] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0669] or

[0670] R4is selected from the group consisting of hydrogen, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl,, and the following groups:

[0672] each of R41, R42, R43, R44, R45, R46, R47, R48, R49, R4b, R4cand R4dis as defined above, provided that when R4dis hydroxy, R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, preferably, cyclopropane, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0673] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl;

[0674] each of q, s and t is independently an integer between 0 and 5;

[0675] preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0676] more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0677]

[0678] (wherein p is an integer between 1 and 5);

[0679] still more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0680]

[0681] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0682] preferably, each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-;

[0683] more preferably, each of each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, and phenylene;

[0684] the PARP inhibitor moiety is selected from the group consisting of:

[0690] C101is CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3,COCH3, and CNH2;

[0691] each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen,

[0692] preferably, each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0693] D2 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0694] preferably, D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0695] C102is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof,

[0696] preferably, C102is a single bond or Ci-Ce alkylene;

[0697] each of C103, C104and C105is independently selected from the group consisting of C, N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2,

[0698] preferably, C103is N, C104is N, and C105is CH; or C103is N, C104is C, and C105is NH;

[0699] each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0700] preferably, each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl,cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0701] D4 is a single bond, 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2- Ce alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0702] preferably, D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0703] D5 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0704] preferably, D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0705] each of C106, and C107is independently selected from the group consisitng of CH2, CO, NH2, CH(OH), CH(CN), CHF, CHC1, CHBr, CHI, CH(CH3), CH(CH2CH3), CH(CH(CH3)2), CH(CF3), CH(OCH3), and CH(NH2);

[0706] each of C108, C109, C1010, and C1011is independently selected from the group consisitng of N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0707] D7 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-Ce alkenyl, C2-Ce alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0708] preferably, D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0709] each of C1013, C1014, and C1015is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0710] each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen,

[0711] preferably, each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, and Ci-Ce alkoxy, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0712] D9 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-Ce alkenyl, C2-Ce alkynyl, hydroxy, Ci-Cealkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0713] preferably, D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0714] DIO is a 5-12 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0715] preferably, DIO is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0716] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0717] each of C1016, C1017, C1018, and C1019is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0718] each of D12 and D13 is independently 6-10 membered aryl or 5-12 membered heteroaryl, wherein each of said aryl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independentlyoptionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy,NH2, mercapto, and carbamoyl,

[0719] preferably, D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0720] preferably,

[0721] the PARP inhibitor moiety is selected from the group consisting of:

[0724] In the embodiment of the compound of Formula (la), Formula (lb), Formula (Ic), Formula (Id), Formula (le), Formula (If), Formula (Ig) and Formula (Ih), preferably, the compound selected from Formula (la-1) to (Ih-3);

[0725] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH; more preferably, X2is N, and each of X1and X3is CH

[0726] each of R1and R2is independently selected from the group consisting of hydrogen, Ci- G> alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R1and R2is independently selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R1and R2is hydrogen or methyl; still more preferably R1is hydrogen and R2is methyl;

[0727] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0728] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl and the following groups:

[0729]

[0730] each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, and amino;

[0731] m is an integer between 0 and 10; preferably, m is an integer between 0 and 5; more preferably m is an integer 0 or 1; and

[0732] preferably, R3is selected from the group consisting of methyl,

[0735] B is selected from the group consisting of:

[0736]

[0737] preferably B is

[0738] wherein each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n- pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3 -methyl -2 -butyl, tert-pentyl, n-hexyl, 2-hexyl, 3- hexyl, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n- pentyloxy, n-hexyloxy, 1,2-dimethylbutoxy, vinyl, 1 -propenyl, 2-propenyl, 1-butenyl, 2- butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, ethynyl, 1-propynyl, 2-propynyl, 1- butynyl, 2-butynyl, pentynyl, hexynyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3-methyl-2-butyl, tert-pentyl, n-hexyl, 2-hexyl, 3-hexyl, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n-pentyloxy, n-hexyloxy, 1,2-dimethylbutoxy, vinyl, 1 -propenyl, 2- propenyl, 1-butenyl, 2-butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, ethynyl, 1-propynyl, 2-propynyl, 1-butynyl, 2-butynyl, pentynyl, and hexynyl is optionally substituted with one or more selected from methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, secbutyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3-methyl-2-butyl, tert-pentyl, n- hexyl, 2-hexyl, 3-hexyl, fluoro, chloro, bromo and iodo, preferably, each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, methyl, difluoromethyl, methoxy, ethynyl, and chloro;

[0739] more preferably,, wherein Rblis methoxy or ethynyl; Rb3is methyl, difluoromethyl, or chloro, and each of Rb2and Rb4is hydrogen;

[0740] C is selected from the group consistingand a PARP inhibitor moiety;

[0741] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0742] R4is selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl, -O-(cyclopropyl), -O- (cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:

[0744] wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, and tetrahydropyranyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0745] each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, carbamoyl,, more preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting zV | L ..o of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, amino, andv, still more preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, methyl, cyano, chloro, amino, and

[0746] 1 is an integer between 0 and 10; preferably, 1 is an integer between 0 and 5; more preferably, 1 is an integer between 0 and 2;

[0747] o is an integer between 0 and 10; preferably, o is an integer between 0 and 5; more preferably o is an integer between 0 and 2; still more preferably, o is 0;

[0748] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5- membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0749] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, or

[0750] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0751] or

[0752] R4is selected from the group consisting of hydrogen, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl,, and the following groups:

[0753]

[0754] each of R41, R42, R43, R44, R45, R46, R47, R48, R49, R4b, R4cand R4dis as defined above, provided that when R4dis hydroxy, R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, preferably, cyclopropane, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0755] preferably,

[0756] R4is selected from the group consisting of hydrogen, methoxy, hydroxy, cyclopropyl,-NH2, -C(=O)R4a,, and the following groups:

[0758] R4ais selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, and hydroxy; preferably, R4ais selected from the group consisting of hydrogen, methoxy, cyclopropyl, and hydroxy;

[0759] R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, hydroxy and cyano; preferably, R4dis selected from the group consisting of hydrogen, methyl, methoxy, hydroxy, and cyano;

[0760] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, methyl, methoxy, hydroxy, or

[0761] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane;

[0762] more preferably,

[0763] R4is selected from the group consisting of hydrogen, methoxy, hydroxy, cyclopropyl,-NH2 and the following groups:

[0766] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl

[0767] preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0769] p is an integer between 1 and 5; each of q, s and t is independently an integer between 0 and 5;

[0770] more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0772] s is an integer between 0 and 5, preferably s is 0 or 1;

[0773] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0774] preferably, each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-;

[0775] more preferably, each of each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, and phenylene;

[0776] the PARP inhibitor moiety is selected from the group consisting of:

[0782] C101is CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3,COCH3, and CNH2;

[0783] each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0784] D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0785] C102is a single bond or Ci-Ce alkylene;

[0786] each of C103, C104and C105is independently selected from the group consisting of C, N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2,

[0787] preferably, C103is N, C104is N, and C105is CH; or C103is N, C104is C, and C105is NH;

[0788] each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0789] D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0790] D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0791] each of C106, and C107is independently selected from the group consisitng of CH2, CO, NH2, CH(OH), CH(CN), CHF, CHC1, CHBr, CHI, CH(CH3), CH(CH2CH3), CH(CH(CH3)2), CH(CF3), CH(OCH3), and CH(NH2);

[0792] each of C108, C109, C1010, and C1011is independently selected from the group consisitng of N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0793] D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0794] each of C1013, C1014, and C1015is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0795] each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, and Ci-Ce alkoxy, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0796] D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0797] D10 is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0798] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-Ce alkenylene, C2-Ce alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0799] each of C1016, C1017, C1018, and C1019is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0800] D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen

[0801] preferably,

[0802] the PARP inhibitor moiety is selected from the group consisting of:

[0804] more preferably,

[0805] the PARP inhibitor moiety is selected from the group consisting of:

[0806]

[0807]

[0808] In one embodiment, the exemplary compounds of Formula (I) are provided below:

[0809]

[0810] In one embodiment, the exemplary compounds of Formula (I) having a PARP inhibitor moiety are provided below:

[0811]

[0812] Non-limiting exemplary embodiments of the compounds of Formula (II)

[0813]

[0814] In one embodiment, the present disclosure relates to a compound of Formula (Ila), Formula (lib), Formula (lie) and Formula (lid) :

[0819] preferably, the present disclosure relates to a compound of selected from Formula (Ila- 1) to Formula (IId-2) as follows:

[0830] wherein:

[0831] each of X1, X2and X3is N or CH; preferably, one of X1, X2and X3is N and the other two are CH;

[0832] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0833] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3 , -SF5, -S(Ci-Ce alkyl), -C(O)(Ci-Ce alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci- G> alkyl), preferably, R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 5- to 10-membered carbocyclic group, a 5- to 10-membered heterocyclic group, 6- to 10-membered aryl, 5- to 10-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3 , -SF5, -S(Ci-Ce alkyl), - C(O)(C1-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(CI-C6alkyl)C(O)(Ci-Ce alkyl), wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or spiro bicyclic group, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6- membered carbocyclic ring, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0834] B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, preferably, B is selected from the group consisting of 6- to 10- membered aryl and 5- to 10-membered heteroaryl, more preferably, B is selected from the group consisting of 6- to 8-membered aryl and 5- to 8-membered heteroaryl, still more preferably, B is selected from the group consisting of 6-membered aryl and 6-membered heteroaryl, wherein each of said aryl and heteroaryl is independently optionally substitutedwith one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen;

[0835] C is selected from the group consisting of wnR4and a PARP inhibitor moiety;

[0836] n is an integer between 0 and 5;

[0837] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14- membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14-membered aryl), -O-(5- to 14- membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O) R4aand, preferably, R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 10-membered carbocyclic group, a 3- to 10-membered heterocyclic group, 6- to 10-membered aryl, 5- to 10-membered heteroaryl, -O-(3- to 10-membered carbocyclic group), -O-(3- to 10-membered heterocyclic group), -O-(6- to 10-membered aryl), -O-(5- to 10-membered heteroaryl), - NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, C(=O)R4aand, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is a monocyclic or bicyclic group, preferably, each of each of said carbocyclic, heterocyclic, aryl, and heteroayl is a monocyclic or spiro bicyclic group, and wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0838] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8- membered heterocyclic group, halogen, cyano, and hydroxy, preferably, each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5-membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0839] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, or

[0840] R4band R4c, taken together with the carbon atom to which they are attached, form a 3- to 8-memberd carbocyclic ring or 3- to 8-membered heterocyclic ring, preferably a 3- to 5- memberd carbocyclic ring or 3- to 5-membered heterocyclic ring, wherein each of said carbocyclic ring and heterocyclic ring is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0841] R5is selected from the group consisting of a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, and 5- to 14-membered heteroaryl, preferably, R5is selected from the group consisting of a 3- to 10-membered carbocyclic group, a 3- to 10-membered heterocyclic group, 6- to 10-membered aryl, and 5- to 10-membered heteroaryl, more preferably, R5is selected from the group consisting of a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, 6- membered aryl, and 5- to 6-membered heteroaryl, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0842] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl;

[0843] each of q, s and t is independently an integer between 0 and 5;

[0844] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0845] the PARP inhibitor moiety is selected from the group consisting of:

[0848] DI is 5-12 membered nitrogen-containing heterocyclyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0849] preferably, DI is 8-12 membered fused bicyclic nitrogen-containing heterocyclyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one ormore selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0850] D2 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0851] preferably, D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0852] C102is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof,

[0853] preferably, C102is a single bond or Ci-Ce alkylene;

[0854] D3 is 5-12 membered heteroaryl, wherein said heteroaryl is substituted with carbomoyl and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0855] preferably, D3 is 8-10 membered fused bicyclic heteroaryl, wherein said heteroaryl is substituted with carbomoyl and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy isindependently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0856] D4 is a single bond, 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2- Ce alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0857] preferably, D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0858] D5 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0859] preferably, D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0860] D6 is 8-15 membered nitrogen-containing bicycylic or tricyclic fused heterocycylyl, wherein said heterocyclyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independentlyoptionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0861] preferably, D6 is 10-15 membered nitrogen-containing tricyclic fused heterocycylyl, wherein said heterocycylyl is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen; and

[0862] D7 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0863] preferably, D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0864] D8 is 5-12 membered nitrogen-contanining heterocyclyl, wherein said heterocyclyl is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0865] preferably, D8 is 8-12 membered nitrogen-contanining bicyclic fused heterocyclyl, wherein said heterocyclyl is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen,cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0866] D9 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0867] preferably, D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0868] DIO is 5-12 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0869] preferably, D10 is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0870] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0871] Dl l is a 8-15 membered nitrogen-containing heterocyclic ring, wherein said heterocyclic ring is substituted with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen,cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0872] preferably, Dl l is a 12-15 membered nitrogen-containing bicyclic or tricyclic fused heterocyclic ring, wherein said heterocyclic ring is substitued with oxo and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0873] each of D12 and D13 is independently 6-10 membered aryl or 5-12 membered heteroaryl, wherein each of said aryl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0874] preferably, D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen.

[0875]

[0876] In the embodiment of the compound of the compound of Formula (Ila), Formula (lib), Formula (lie) and Formula (lid), preferably, the compound selected from Formula (IIa-1) to (IId-2);

[0877] each of X1, X2and X3is N or CH , preferably, one of X1, X2and X3is N and the other two are CH, more preferably, X2is N, and each of X1and X3is CH;

[0878] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0879] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2- Ce alkynyl, Ci-Ce alkoxy, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3, -SF5, -S(C1-C6alkyl), -C(O)(Ci-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), -N(Ci-Ce alkyl)C(O)(Ci-Ce alkyl), and the following groups:

[0880]

[0881] wherein each of said alkyl alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0882] each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0883] m is an integer between 0 and 10; preferably, m is an integer between 0 and 5; more preferably, m is an integer 0 or 1; and

[0884] B is selected from the group consisting of:

[0885]

[0886]

[0887] wherein each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen;

[0888] C is selected from the group consisting ofand a PARP inhibitor moiety;

[0889] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0890] R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl, -O-(cyclopropyl), - O-(cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,and the following groups:

[0891]

[0892] wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, and tetrahydropyranyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0893] each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6- membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, carbamoyl,, more preferably, each of R41, R42, R43, R44,R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl,Afluoro, chloro, bromo, iodo, cyano, amino, and . still more preferably, each ofR41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, methyl, cyano, chloro, amino, and; or

[0894] 1 is an integer between 0 and 10; preferably, 1 is an integer between 0 and 5; more preferably, 1 is an integer between 0 and 2;

[0895] o is an integer between 0 and 10; preferably, o is an integer between 0 and 5; more preferably o is an integer between 0 and 2; still more preferably, o is 0;

[0896] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5- membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0897] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, or

[0898] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0899] R5is selected from the following groups:

[0900]

[0901] each of R5a, R5b, R5c, R5d, R5e, and R5fis selected from the group consisting of hydrogen, Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R5a, R5b, R5C, R5d, R5e, and R5fis selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R5a, R5b, R5c, R5d, R5e, and R5fis hydrogen or methyl.

[0902] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0903] each of q, s, and t is independently an integer between 0 and 5;

[0904] preferably each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0905] more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0906]

[0907] (wherein p is an integer between 1 and 5);

[0908] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0909] preferably, each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-;

[0910] more preferably, each of each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, and phenylene;

[0911] the PARP inhibitor moiety is selected from the group consisting of:

[0916] C101is CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3,COCH3, and CNH2;

[0917] each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen,

[0918] preferably, each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0919] D2 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0920] preferably, D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0921] C102is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof,

[0922] preferably, C102is a single bond or Ci-Ce alkylene;

[0923] each of C103, C104and C105is independently selected from the group consisting of C, N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2,

[0924] preferably, C103is N, C104is N, and C105is CH; or C103is N, C104is C, and C105is NH;

[0925] each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0926] preferably, each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0927] D4 is a single bond, 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2- Ce alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0928] preferably, D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0929] D5 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0930] preferably, D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0931] each of C106, and C107is independently selected from the group consisitng of CH2, CO, NH2, CH(OH), CH(CN), CHF, CHC1, CHBr, CHI, CH(CH3), CH(CH2CH3), CH(CH(CH3)2), CH(CF3), CH(OCH3), and CH(NH2);

[0932] each of C108, C109, C1010, and C1011is independently selected from the group consisitng of N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0933] D7 is 6-10 membered arylene or 5-12 membered heteroarylene, wherein each of said arylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-Ce alkenyl, C2-Ce alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0934] preferably, D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0935] each of C1013, C1014, and C1015is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0936] each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen,

[0937] preferably, each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, and Ci-Ce alkoxy, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0938] D9 is a 5-12 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0939] preferably, D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0940] D10 is 5-12 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl, halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0941] preferably, D10 is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0942] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-C6 alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[0943] each of C1016, C1017, C1018, and C1019is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[0944] each of D12 and D13 is independently 6-10 membered aryl or 5-12 membered heteroaryl, wherein each of said aryl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-10 membered cycloalkyl,halogen, cyano, C2-C6 alkenyl, C2-C6 alkynyl, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, alkenyl, alkynyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, NH2, mercapto, and carbamoyl,

[0945] preferably, D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[0946] preferably,

[0947] the PARP inhibitor moiety is selected from the group consisting of:

[0950] In the embodiment of the compound of the compound of Formula (Ila), Formula (lib), Formula (lie) and Formula (lid), preferably, the compound selected from Formula (IIa-1) to (IId-2);

[0951] each of X1, X2and X3is N or CH, preferably, one of X1, X2and X3is N and the other two are CH, more preferably, X2is N, and each of X1and X3is CH;

[0952] A is selected from the group consisting of R3and a PARP inhibitor moiety;

[0953] R3is selected from the group consisting of hydrogen, Ci-Ce alkyl and the following groups:

[0954]

[0955] wherein each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, and amino;

[0956] m is an integer between 0 and 10; preferably, m is an integer between 0 and 5; more preferably m is an integer 0 or 1; and

[0957] preferably, R3is selected from the group consisting of methyl,

[0958] B is selected from the group consisting of:

[0959]

[0960] preferably B is

[0961] wherein each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n- pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3 -methyl -2 -butyl, tert-pentyl, n-hexyl, 2-hexyl, 3- hexyl, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n- pentyloxy, n-hexyloxy, 1,2-dimethylbutoxy, vinyl, 1 -propenyl, 2-propenyl, 1-butenyl, 2- butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, ethynyl, 1-propynyl, 2-propynyl, 1- butynyl, 2-butynyl, pentynyl, hexynyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, sec-butyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3-methyl-2-butyl, tert-pentyl, n-hexyl, 2-hexyl, 3-hexyl, methoxy, ethoxy, n-propoxy, iso-propoxy, n-butoxy, t-butoxy, sec-butoxy, n-pentyloxy, n-hexyloxy, 1,2-dimethylbutoxy, vinyl, 1 -propenyl, 2- propenyl, 1-butenyl, 2-butenyl, butadienyl, pentenyl, pentadienyl, hexenyl, ethynyl, 1- propynyl, 2-propynyl, 1-butynyl, 2-butynyl, pentynyl, and hexynyl is optionally substituted with one or more selected from methyl, ethyl, n-propyl, iso-propyl, n-butyl, tert-butyl, secbutyl, iso-butyl, n-pentyl, 3-pentyl, 2-pentyl, neo-pentyl, 3-methyl-2-butyl, tert-pentyl, n- hexyl, 2-hexyl, 3-hexyl, fluoro, chloro, bromo and iodo, preferably, each of Rbl, Rb2, Rb3, Rb4and Rb5is selected from the group consisting of hydrogen, methyl, difluoromethyl, methoxy, ethynyl, and chloro;

[0962] more preferably,, wherein Rblis methoxy or ethynyl; Rb3is methyl, difluoromethyl, or chloro, and each of Rb2and Rb4is hydrogen;

[0963] C is selected from the group consisting of MnR4and a PARP inhibitor moiety;

[0964] n is an integer between 0 and 5; preferably, n is an integer between 0 and 2; more preferably, n is 0 or 1;

[0965] R4is selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, tetrahydropyranyl, -O-(cyclopropyl), -O- (cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:

[0967] wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, oxiranyl, oxetanyl, tetrahydrofuranyl, and tetrahydropyranyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0968] each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, carbamoyl,, more preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, fluoro, chloro, bromo, iodo, cyano, amino, and, still more preferably, each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, methyl, cyano, chloro, amino, and

[0969] 1 is an integer between 0 and 10; preferably, 1 is an integer between 0 and 5; more preferably, 1 is an integer between 0 and 2;

[0970] o is an integer between 0 and 10; preferably, o is an integer between 0 and 5; more preferably o is an integer between 0 and 2; still more preferably, o is 0;

[0971] each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2- Ce alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 5-membered carbocyclic group, a 3- to 5- membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0972] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, or

[0973] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, or tetrahydrofuran, wherein each of said cyclopropane, cyclobutane, cyclopentane, aziridine, azetidine, pyrrolidine, oxirane, oxetane, and tetrahydrofuran is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;

[0974] preferably,

[0975] R4is selected from the group consisting of hydrogen, methoxy, hydroxy, cyclopropyl,-NH2, -C(=O)R4a,, and the following groups:

[0977] R4ais selected from the group consisting of hydrogen, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, and hydroxy; preferably, R4ais selected from the group consisting of hydrogen, methoxy, cyclopropyl, and hydroxy;

[0978] R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, hydroxy and cyano; preferably, R4dis selected from the group consisting of hydrogen, methyl, methoxy, hydroxy, and cyano;

[0979] each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, and hydroxy, preferably, each of R4band R4cis independently selected from the group consisting of hydrogen, methyl, methoxy, hydroxy, or

[0980] R4band R4c, taken together with the carbon atom to which they are attached, form cyclopropane;

[0981] more preferably,

[0982] R4is selected from the group consisting of hydrogen, methoxy, hydroxy, cyclopropyl, -NH2 and the following groups:

[0985] R5is selected from the following groups:

[0986]

[0987] preferably, R5is selected from the following groups:

[0988]

[0989] each of R5a, R5b, R5c, R5d, R5e, and R5fis selected from the group consisting of hydrogen,Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; preferably, each of R5a, R5b, R5C, R5d, R5e, and R5fis selected from the group consisting of hydrogen and Ci-Ce alkyl; more preferably, each of R5a, R5b, R5c, R5d, R5e, and R5fis hydrogen or methyl;

[0990] more preferably, R5is selected from the following groups:

[0992] each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,, 3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0993] each of q, s and t is independently an integer between 0 and 5;

[0994] preferably each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,membered heterocyclene, and-C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl,

[0995] more preferably, each of S1, S2, S3and S4is independently selected from the group consisting of a single bond,

[0997] (wherein p is an integer between 1 and 5);

[0998] each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, -S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=0)-NH-, -C(=NH)-, and -C(=N(CI-C6alkyl));

[0999] preferably, each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-;

[1000] more preferably, each of each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, and phenylene;

[1001] the PARP inhibitor moiety is selected from the group consisting of:

[1006] C101is CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3,COCH3, and CNH2;

[1007] each of Rcm, RC112, RC113, and RC114is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1008] D2 is phenylene or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is substituted with oxo, and is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1009] C102is a single bond or Ci-Ce alkylene;

[1010] each of C103, C104and C105is independently selected from the group consisting of C, N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CF3, COCH3, and CNH2,

[1011] preferably, C103is N, C104is N, and C105is CH; or C103is N, C104is C, and C105is NH;

[1012] each of RC115, RC116, and RC117is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1013] D4 is a single bond, phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci- Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci- Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1014] D5 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1015] each of C106, and C107is independently selected from the group consisitng of CH2, CO, NH2, CH(OH), CH(CN), CHF, CHC1, CHBr, CHI, CH(CH3), CH(CH2CH3), CH(CH(CH3)2), CH(CF3), CH(OCH3), and CH(NH2);

[1016] each of C108, C109, C1010, and C1011is independently selected from the group consisitng of N, CH, NH, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[1017] D7 is phenylene, or 5-6 membered heteroarylene, wherein each of said phenylene and heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1018] each of C1013, C1014, and C1015is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[1019] each of RC118, and RC119is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, cyano, hydroxy, and Ci-Ce alkoxy, wherein each of said alkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1020] D9 is a 5-6 membered heterocyclic ring, wherein said heterocyclic ring is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1021] D10 is 5-6 membered heteroarylene, wherein said heteroarylene is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen;

[1022] C1012is selected from the group consisting of a single bond, Ci-Ce alkylene, C2-Ce alkenylene, C2-Ce alkynylene, -NH-, -C(O)-, -S(O)-. -S(O)2-, -N(Ci-Ce alkyl)-, and a combination thereof;

[1023] each of C1016, C1017, C1018, and C1019is independently selected from the group consisting of CH, N, COH, CCN, CF, CC1, CBr, CI, CCH3, CCH2CH3, CCH(CH3)2, CCF3, COCH3, and CNH2;

[1024] D12 is 5-6 membered heteroaryl, and D13 is phenyl, wherein said phenyl and heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, carbamoyl, acetamido, 3-5 membered cycloalkyl, halogen, cyano, hydroxy, Ci-Ce alkoxy, NH2, and mercapto, wherein each of said alkyl, cycloalkyl, and alkoxy is independently optionally substituted with one or more selected from Ci-Ce alkyl, and halogen

[1025] preferably,

[1026] the PARP inhibitor moiety is selected from the group consisting of:

[1028] more preferably,

[1029] the PARP inhibitor moiety is selected from the group consisting of:

[1030]

[1031]

[1032] In one embodiment, the exemplary compounds of Formula (II) are provided below:

[1033]

[1034] In one embodiment, the exemplary compounds of Formula (II) having a PARP inhibitor moiety are provided below:

[1035]

[1036] As used herein, the term “tautomer” or “tautomeric form” refers to structural isomers of different energies which are interconvertible via a low energy barrier. For example, proton tautomers (also known as prototropic tautomers) include interconversions via migration of a proton, such as keto-enol and imine-enamine isomerizations. Valence tautomers include interconversions by reorganization of some of the bonding electrons.

[1037] As used herein, the term “stereoisomers” refers to compounds that have identical chemical constitution, but differ with regard to the arrangement of the atoms or groups in space. Stereoisomers include diastereomers, enantiomers, conformers and the like.

[1038] As used herein, the term “diastereomer” refers to a stereoisomer with two or more centers of chirality and whose molecules are not mirror images of one another.Diastereomers have different physical properties, e.g., melting points, boiling points, spectral properties or biological activities. Mixtures of diastereomers may be separated into each stereoisomer under high resolution analytical procedures such as electrophoresis and chromatography such as HPLC.

[1039] As used herein, the term “enantiomers” refers to two stereoisomers of a compound which are non-superimposable mirror images of one another.

[1040] The terms “racemic mixture” and “racemate” refer to an equimolar mixture of two enantiomeric species, devoid of optical activity.

[1041] It will be understood by those skilled in the art that the organic compounds can form complexes with solvents in which they are reacted or from which they are precipitated or crystallized. These complexes are known as “solvates.” Where the solvent is water, the complex is known as “hydrate.” The present disclosure encompasses all solvates of the compounds disclosed herein. Conventional solvents include water, methanol, ethanol, acetic acid, DMSO, THF, diethyl ether, etc. The compounds described herein can be prepared, for example, in crystalline form, and can be solvated. Suitable solvates include pharmaceutically acceptable solvates and further include both stoichiometric solvates and non-stoichiometric solvates. In some cases, the solvates will be capable of isolation, for example, when one or more solvent molecules are incorporated into the crystal lattice of a crystalline solid. “Solvate” means both solution-phase and isolatable solvates. Representative solvates include hydrates, ethanolates and methanolates.

[1042] The term “hydrate” refers to a compound that is associated with water. Generally, the number of water molecules contained in a hydrate of a compound is in a definite ratio to the number of the compound molecules in the hydrate. Therefore, hydrates of a compound can be represented, for example, by a general formula R*x H2O, wherein R denotes the compound, and x is a number greater than 0. Given compounds can form more than one type of hydrate, including, for example, monohydrates (x is 1), lower hydrates (x is a number greater than 0 and smaller than 1, for example, hemihydrates (R*0.5 H2O)) and polyhydrates (x is a number greater than 1, for example, dihydrates (R*2 H2O) and hexahydrates (R*6 H2O)).

[1043] Compounds disclosed herein may be in an amorphous or crystalline form (crystal form or polymorph). Furthermore, the compounds disclosed herein may exist in one or morecrystalline forms. Therefore, the scope of the present disclosure includes all amorphous or crystalline forms of the compounds disclosed herein. The term “polymorph” refers to a crystalline form of a compound (or a salt, hydrate, or solvate thereof) in a particular crystal packing arrangement. All polymorphs have the same elemental composition. Different crystalline forms generally have different X-ray diffraction patterns, infrared spectra, melting points, density, hardness, crystal shapes, optical and electrical properties, stability, and solubility. Recrystallization solvents, rate of crystallization, storage temperatures, and other factors may cause one crystalline form to dominate. Various polymorphs of a compound can be prepared by crystallization under different conditions.

[1044] As used herein, the term “isotopically labeled form” of a compound that contains an isotopic form of one or more atoms in the compound that is different from the naturally occurring isotopic distribution of the atom in nature. All isotopic forms are included as options, unless a specific isotopic form is indicated. An “isotopically label form” of a compound can be radiolabeled, that is, contain one or more radioactive isotopes, or can be labeled with non-radioactive isotopes such as for example, deuterium (2H or D), carbon- 13 (13C), nitrogen- 15 (15N), or the like. It will be understood that, in a compound where such isotopic substitution is made, the following atoms, where present, may vary, so that for example, any hydrogen may be2H / D, any carbon may be13C, or any nitrogen may be15N, and that the presence and placement of such atoms may be determined by those skilled in the art.

[1045] As used herein, the term “prodrug” refers to substances that can be converted, under physiological conditions or through solvolysis, into the compound of the present disclosure having biological activity. The prodrug of the present disclosure is prepared by modifying the functional groups in the compound, and the modification can be removed by conventional operations or removed in vivo, to obtain the compound of the present disclosure. The prodrug includes a compound which is formed by connecting a hydroxyl group or amino group in the compound of the present disclosure to any group. When the prodrug of the compound of the present disclosure is administered to a mammalian individual, the prodrug is dissociated to form a free hydroxyl or amino group.

[1046] The term “pharmaceutically acceptable salt” refers to a salt which is, within the scope of sound medical judgment, suitable for use in contact with the tissues of humans and loweranimals without undue toxicity, irritation, allergic response and the like, and is commensurate with a reasonable benefit / risk ratio.

[1047] Certain compounds disclosed herein can exist in the form of salts, for example acid addition salts, or salts with organic or inorganic bases such as carboxylate, sulfonate and phosphate salts. All such salts are within the scope of this invention, and references to compounds disclosed herein include the salt forms of the compounds.

[1048] The salts of the present invention can be synthesized from the parent compound that contains a basic or acidic moiety by conventional chemical methods such as methods described in Pharmaceutical Salts: Properties, Selection, and Use, P. Heinrich Stahl (Editor), Camille G. Wermuth (Editor), ISBN: 3-90639-026-8, Hardcover, 388 pages, August 2002. Generally, such salts can be prepared by reacting the free acid or base form of the parent compound with the appropriate base or acid in water or in an organic solvent, or in a mixture of the two; generally, non-aqueous media such as ether, ethyl acetate, ethanol, isopropanol, or acetonitrile are used. Acid addition salts (e.g., mono - or di- salts) may be formed with a wide variety of acids, both inorganic and organic. Examples of acid addition salts include mono- or di- salts formed with an acid selected from the group consisting of acetic, 2,2- di chloroacetic, adipic, alginic, ascorbic (e.g. L-ascorbic), L-aspartic, benzenesulfonic, benzoic, 4-acetamidobenzoic, butanoic, (+) camphoric, camphor-sulfonic, (+)-(lS)- camphor-10-sulfonic, capric, caproic, caprylic, cinnamic, citric, cyclamic, dodecylsulfuric, ethane- 1 ,2-disulfonic, ethanesulfonic, 2- hydroxy ethanesulfonic, formic, fumaric, galactaric, gentisic, glucoheptonic, D-gluconic, glucuronic (e.g. D-glucuronic), glutamic (e.g. L-glutamic), a-oxoglutaric, glycolic, hippuric, hydrohalic acids (e.g. hydrobromic, hydrochloric, hydriodic), isethionic, lactic (e.g. (+)-L- lactic, (±)-DL-lactic), lactobionic, maleic, malic, (-)-L-malic, malonic, (±)-DL-mandelic, methanesulfonic, naphthalene-2- sulfonic, naphthalene- 1, 5-disulfonic, l-hydroxy-2-naphthoic, nicotinic, nitric, oleic, orotic, oxalic, palmitic, pamoic, phosphoric, propionic, pyruvic, L- pyroglutamic, salicylic, 4- amino-salicylic, sebacic, stearic, succinic, sulfuric, tannic, (+)-L- tartaric, thiocyanic, p- toluenesulfonic, undecylenic, valeric acids, and acylated amino acids.

[1049] One particular group of salts consists of salts formed from acetic, hydrochloric, hydriodic, phosphoric, nitric, sulfuric, citric, lactic, succinic, maleic, malic, isethionic, fumaric, benzenesulfonic, toluenesulfonic, methanesulfonic (mesylate), ethanesulfonic,naphthalenesulfonic, valeric, acetic, propanoic, butanoic, malonic, glucuronic and lactobionic acids. One particular salt is a hydrochloride salt.

[1050] Where the compounds disclosed herein contain an amine function, the compound may form quaternary ammonium salts, for example by reaction with an alkylating agent according to methods well known to those skilled in the art. Such quaternary ammonium compounds are within the scope of the compounds disclosed herein.

[1051] The compounds of the invention may exist as mono- or di- salts depending upon the pKaof the acid from which the salt is formed.

[1052] It will be appreciated that for use in medicine the salts of the compounds disclosed herein should be pharmaceutically acceptable. Suitable pharmaceutically acceptable salts will be apparent to those skilled in the art. Pharmaceutically acceptable salts include those described by Berge, Bighley and Monkhouse, J. Pharm. Sci. 1977, 66, pp. 1-19. Such pharmaceutically acceptable salts include acid addition salts formed with inorganic acids e.g., hydrochloric, hydrobromic, sulfuric, nitric acid, phosphoric acid sulfuric acid, and perchloric acid and organic acids e.g., succinic, maleic, acetic, oxalic, malonic, fumaric, citric, tartaric, benzoic, p-toluenesulfonic, methanesulfonic or naphthalenesulfonic acid. Other salts e.g., oxalates or formates may be used, for example in the isolation of compounds disclosed herein and are included within the scope of this invention. However, salts that are not pharmaceutically acceptable may also be prepared as intermediate forms which may then be converted into pharmaceutically acceptable salts. Such non- pharmaceutically acceptable salts forms, which may be useful, for example, in the purification or separation of the compounds of the invention, also form part of the invention.

[1053] Salts formed using conventional methods in the art such as ion exchange are also included. Other pharmaceutically acceptable salts include adipate, alginate, ascorbate, aspartate, benzenesulfonate, benzoate, bisulfate, borate, butyrate, camphorate, camphorsulfonate, citrate, cyclopentanepropionate, digluconate, dodecyl sulfate, ethanesulfonate, formate, fumarate, glucoheptonate, glycerophosphate, gluconate, hemisulfate, heptanoate, hexanoate, hydroiodide, 2-hydroxy-ethanesulfonate, lactobionate, lactate, laurate, lauryl sulfate, malate, maleate, malonate, methanesulfonate, 2- naphthalenesulfonate, nicotinate, nitrate, oleate, oxalate, palmitate, pamoate, pectinate, persulfate, 3 -phenylpropionate, phosphate, picrate, pivalate, propionate, stearate, succinate, sulfate, tartrate, thiocyanate, p-toluenesulfonate, undecanoate, valerate salts, and the like.Pharmaceutically acceptable salts derived from appropriate bases include alkali metal, alkaline earth metal, ammonium and N+(Ci-4alkyl)4 salts. Representative alkali or alkaline earth metal salts include sodium, lithium, potassium, calcium, magnesium, and the like. Further pharmaceutically acceptable salts include, when appropriate, nontoxic ammonium, quaternary ammonium, and amine cations formed using counterions such as halide, hydroxide, carboxylate, sulfate, phosphate, nitrate, lower alkyl sulfonate, and aryl sulfonate.

[1054] The compounds disclosed herein may form acid addition salts with one or more equivalents of the acid. The scope of the present invention includes all possible stoichiometric and non- stoichiometric forms.

[1055]

[1056] Preparation Methods

[1057] According to a further aspect of the present disclosure, provided is a process of preparing a compound of Formula (I) or Formula (II), or a tautomer, stereoisomer, prodrug, crystal form, isotope variant, pharmaceutically acceptable salt, hydrate, or solvate thereof. The following schemes are examples of synthetic schemes that may be used to synthesize the compound of Formula (I) or Formula (II). In the following schemes, reactive groups can be protected with protecting groups and de-protected by well-established techniques in the art. The compound of Formula (I) or Formula (II) described in the present disclosure may be prepared by those skilled in the organic synthesis field by using a standard method, which is discussed below in detail.

[1058]

[1059] According to a further aspect of the present disclosure, a process of preparing the compound of Formula (I) or Formula (II) as herein defined or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof, comprises any one of Processes A to H.

[1060]

[1061] Process A

[1062] Process A-l and Process A-2 prepare a compound of Formula (la), as herein defined or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof

[1063]

[1064] Process A-l

[1065] Process A-l comprises:

[1066] (i) preparing a compound of Formula (A-l)

[1068] (ii) preparing a compound of Formula (A-2)

[1070] (iii) preparing a compound of Formula (A-3)

[1071]

[1072] (iv) reacting the compound of Formula (A-l) with the compound of Formula (A-2) to obtain a compound of Formula (A-4)

[1074] (v) reacting the compound of Formula (A-3) with the compound of Formula (A-4) to obtain the compound of Formula (la);

[1075] Hal1is halogen, preferably bromo;

[1076] A, B, C, X1, X2, X3, S1, S2, S3, S4, L1, L2, R1and R2are as defined above.

[1077]

[1078] In one embodiment, an exemplary reaction of Process A-l may be represented byScheme I shown below:

[1079] Scheme I

[1080]

[1081] Hal1is halogen, preferably bromo;

[1082] A, B, C, X1, X2, X3, S1, S2, S3, S4, L1, L2, R1and R2are as defined above.

[1083]

[1084] Process A-2

[1085] Process A-2 comprises:

[1086] (i) preparing a compound of Formula (A-5)

[1090] (iii) preparing a compound of Formula (A-3)

[1092] (iv) reacting the compound of Formula (A-5) with THP to obtain a compound of (A-6)

[1093]

[1094] (v) reacting the compound of Formula (A-6) with the compound of Formula (A-2) to obtain a compound of Formula (A-7)

[1096] (vi) reacting the compound of Formula (A-7) with the compound of Formula (A-3) to obtain a compound of Formula (A-8)

[1098] (vii) reacting the compound of Formula (A-8) with TFA to obtain a compound of Formula (A-9)

[1100] (viii) reacting the compound of Formula (A-9) with Ms-Hal2(Methanesulfonylhalogen) to obtain a compound of Formula (A- 10)[H01]

[1102] (vi) reacting the compound of Formula (A-10) with a compound of Formula (A-l l)to obtain the compound of Formula (la)

[1109] In one embodiment, an exemplary reaction of Process A-2 may be represented by Scheme II shown below:

[1110] Scheme II

[1112] Hal1and Hal2are halogen, preferably bromo or chloro;

[1113] A, B, C, X1, X2, X3, S1, S2, S3, S4, L1, L2, R1and R2are as defined above.[1 H4]

[1115] In one embodiment where C is -(CH2)n-0Rx(z.e., the compound of Formula (A-l) is a compound of Formula (a-2)), the step (i) of Process A-l may comprise:

[1116] (i-1) preparing a compound of Formula (a-l)

[1118] (i-2) reacting the compound of Formula (a-l) with Rx-Hal3to obtain a compound ofFormula (a-2)

[1120] Hal3is halogen, preferably iodo;

[1121] n, S3, S4, L2, R1, and R2are as defined above; and

[1122] Rxis Ci-Ce alkyl, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, wherein each of said alkyl, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl.

[1123]

[1124] In one embodiment where C is -(CH2)n-ORx, an exemplary reaction of the step (i) of Process A-l may be represented by Scheme III shown below:

[1125] Scheme III

[1127] Hal3is halogen, preferably iodo;

[1128] n, S3, S4, L2, R1, and R2are as defined above; and

[1129] Rxis Ci-Ce alkyl, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, wherein each of said alkyl, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl.

[1130]

[1131] In one embodiment, the step of preparing the compound of Formula (A-2) may comprise:

[1132] (ii-1) preparing a compound of Formula (b-1)

[1134] (ii-2) reacting the compound of Formula (b-1) with cone. HC1 to obtain a compound of Formula (b-2)H2N^ |J

[1135] Se (b-2)

[1136] (ii-3) reacting the compound of Formula (b-2) with Hal to obtain the compound of Formula (A-2);

[1137] Hal1is halogen, preferably bromo.

[1138]

[1139] In one embodiment, an exemplary reaction of the step of preparing the compound of Formula (A-2) may be represented by Scheme IV shown below:

[1140] Scheme IV u c- M cone. HCI, formic acidSeyN'NH2- ►NH2RT to reflux, 1 h

[1142] Hal1is halogen, preferably bromo.

[1143]

[1144] In one embodiment, the step of preparing the compound of Formula (A-3) may comprise:

[1145] (iii-1) preparing a compound of Formula (c-1)

[1147] (iii-2) reacting the compound of Formula (c-1) with a compound of Formula (c-2) to obtain a compound of Formula (c-3)

[1150] (iii-3) reacting the compound of Formula (c-3) with LiOH FFO to obtain the compound of Formula (A-3);

[1151] Hal4is halogen, preferably chloro;

[1152] A, B, S1, S2, L1, X1, X2and X3are as defined above.

[1153]

[1154] In one embodiment, an exemplary reaction of preparing the compound of Formula (A- 3) may be represented by Scheme V shown below:

[1155] Scheme V

[1157] Hal4is halogen, preferably chloro;

[1158] A, B, S1, S2, L1, X1, X2and X3are as defined above.[H59]

[1160] Process B

[1161] Process B prepares a compound of Formula (lb), as herein defined or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

[1162]

[1163] Process B is the same as Process A except that Process B uses a compound of Formula (B-l) instead of the compound of Formula (A-l), and uses a compound of Formula (B-2) instead of the compound of Formula (A-5)

[1166] C, S3, S4, L2, R1, and R2are as defined above.[H67]

[1168] According to replacement of starting materials of Process A, in one embodiment, an exemplary reaction of Process B may be represented by Scheme VI and VII shown below:

[1169] Scheme VI

[1171] Scheme VII

[1173] Hal1and Hal2are halogens, preferably bromo or chloro;

[1174] A, B, C, X1, X2, X3, S1, S2, S3, S4, L1, L2, R1, and R2are as defined above.[H75]

[1176] Process C

[1177] Process C prepares a compound of Formula (le), as herein defined or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

[1178]

[1179] Process C is the same as Process A except that Process C uses a compound of Formula (C-l) instead of the compound of Formula (A-2):

[1181] Hal1is halogen, preferably bromo.

[1182]

[1183] According to replacement of starting materials of Process A, in one embodiment, an exemplary reaction of Process C may be represented by Scheme VIII and IX shown below:

[1184] Scheme VIII

[1185]

[1186] Scheme IX

[1188] Hal1and Hal2are halogens, preferably bromo or chloro;

[1189] A, B, C, X1, X2, X3, S1, S2, S3, S4, L1, L2, R1, and R2are as defined above.

[1190]

[1191] In one embodiment, the step of preparing the compound of Formula (C-l) may comprise:

[1192] (ii-1) preparing a compound of Formula (b-F)

[1194] (ii-2) reacting the compound of Formula (b-F) with cone. HC1 to obtain a compound of Formula (b-2’)N-NH2N— JJ

[1195] (b-2’)

[1196] (ii-3) reacting the compound of Formula (b-2’) with Hal to obtain the compound of Formula (C-l);

[1197] Hal1is halogen, preferably bromo.

[1198]

[1199] In one embodiment, an exemplary reaction of the step of preparing the compound of Formula (C-l) may be represented by Scheme X shown below:

[1200] Scheme X u Q U cone. HCI, formic acid N^MJI

[1202] Hal1is halogen, preferably bromo.

[1203]

[1204] Process D

[1205]

[1206] Process D prepares a compound of Formula (If), as herein defined or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

[1207]

[1208] Process D is the same as Process C except that Process D uses the compound of Formula (B-l) instead of the compound of Formula (A-l) and uses the compound of Formula (B-2) instead of the compound of Formula (A-5):

[1211] C, S3, S4, L2, R, and R2are as defined above.

[1212]

[1213] According to replacement of starting materials of Process C, in one embodiment, an exemplary reaction of Process D may be represented by Scheme XI and XII shown below:

[1214] Scheme XI

[1216] Scheme XII

[1218] Hal1and Hal2are halogens, preferably bromo or chloro;

[1219] A, B, C, X1, X2, X3, S1, S2, S3, S4, L1, L2, R1, and R2are as defined above.

[1220]

[1221] Process E

[1222]

[1223] Process E prepares the compound of Formula (II) as herein defined or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof, which comprises:

[1224] (i) preparing a compound of Formula (A-3)(A-3)

[1226] (ii) preparing a compound Formula (E-l)

[1228] (iii) reacting the compound of Formula (A-3) with the compound of Formula (E-l) to obtain the compound of Formula (II);

[1229] A, B, C, D, S1, S2, L1, Y3, X1, X2and X3are as defined above.

[1230]

[1231] In one embodiment, an exemplary reaction of Process E may be represented by Scheme XIII shown below:

[1232] Scheme XIII

[1234] A, B, C, D, S1, S2, L1, Y3, X1, X2and X3are as defined above.

[1235]

[1236] Process F

[1237]

[1238] Process F prepares the compound of Formula (A-l) or the compound of Formula (B-1) in Processes A to E, where L2is, as herein defined or atautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

[1239] 0 x

[1240] In one embodiment of Process F where L2isH, the step of preparing the compound of Formula (A-l) or (B-l) in Processes A to E may comprise:

[1241] (i) preparing a compound of Formula (f-1) or (f-2)J. C )

[1243] RO S4(f-2)

[1244] (ii) reacting the compound of Formula (f-1) or Formula (f-2) with a compound of Formula (f-3) to produce a compound of Formula (A-F):

[1247] R is 4-nitrophenoxy;

[1248] Z is O or S;

[1249] S3, S4, R1, R2, and C are as defined above.

[1250] In one embodiment of Processthe step of preparing the compound of Formula (A-l) or (B-l) in Processes A to E may comprise:

[1251] (i-1) preparing a compound of Formula (f-3)

[1253] (ii-1) reacting the compound of Formula (f-3) with a compound of Formula (f-4) to produce a compound of Formula (A-l”):

[1256] Z is O or S;

[1257] Hal5is halogen; and

[1258] S3, S4, R1, R2and C are as defined above.

[1259]

[1260] In one embodiment, an exemplary reaction of Process F may be represented by SchemeXIV and XV shown below:

[1261] Scheme XIV

[1262]

[1263]

[1264] Scheme XV

[1265]

[1266] Z is O or S;

[1267] R is 4-nitrophenoxy;

[1268] Hal5is halogen; and

[1269] S3, S4, R1, R2and C are as defined above.

[1270]

[1271] Process G

[1272] Process G prepares the compound of Formula (c-1) in Processes A to E, where L1isas herein defined or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

[1273] O

[1274] In one embodiment of Process G where, the step of preparing the compound of Formula (c-1) in Processes A to E may comprise:

[1275] (i) preparing a compound of Formula (g-1) or (g-2)Q. X

[1276] S1OH (g-i)G

[1277] S1JL OR (g-2)

[1278] (ii) reacting the compound of Formula (g-1) or Formula (g-2) with a compound of Formula (g-3) to produce a compound of Formula (c-E):

[1281] R is 4-nitrophenoxy;

[1282] S1, S2, X1, X2, X3and Hal4are as defined above.

[1283]

[1284] In one embodiment of Processthe step of preparing the compound of Formula (c-1) in Processes A to E may comprise:

[1285] (i-1) preparing a compound of Formula (g-4)CEX JL

[1286] S1Hal6(g.4)

[1287] (ii-1) reacting the compound of Formula (g-4) with a compound of Formula (g-5) to produce a compound of Formula (c-1”):

[1290] Hal6is halogen; and

[1291] S1, S2, X1, X2, X3and Hal4are as defined above.

[1292]

[1293] In one embodiment, an exemplary reaction of Process G may be represented byScheme XVI and XVII shown below:

[1294] Scheme XVI

[1298] R is 4-nitrophenoxy;¥

[1299] Hal6is halogen; and

[1300] S1, S2, X1, X2, X3and Hal4are as defined above.

[1301]

[1302] Process H

[1303]

[1304] Process H prepares the compound of Formula (c-1) in Processes A to E, where L1andS2are single bond, and S1isas herein defined or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof

[1305] l^N

[1306] In one embodiment of Process H where L1and S1are single bond, and SHs ' the step of preparing the compound of Formula (c-1) in Processes A to E comprises:

[1307] (i) preparing a compound of Formula (h-1)

[1309] (ii) reacting the compound of Formula (h-1) with a compound of Formula (h-2) to produce a compound of Formula (c-1

[1312] Hal7is halogen;

[1313] A, X1, X2, X3and Hal4are as defined above.

[1314]

[1315] In one embodiment of Process H where L1and S2are single bond, and S1isthe step of preparing the compound of Formula (c-1) in Processes A to E comprises:

[1316] (i-1) preparing a compound of Formula (h-3)

[1318] (ii-1) reacting the compound of Formula (h-3) with a compound of Formula (h-2) to produce a compound of Formula (c-1””):

[1321] Hal7is halogen;

[1322] A, X1, X2, X3and Hal4are as defined above.

[1323]

[1324] In one embodiment, an exemplary reaction of Process H may be represented by Scheme XVII and XIX shown below:

[1325] Scheme XVII

[1329] Hal7is halogen;

[1330] A, X1, X2, X3and Hal2are as defined above.

[1331]

[1332] Therapeutic utilities

[1333] The terms “treat”, “treating”, “treatment” and the like refer to a course of action (such as administering an inhibitor of PolO or a pharmaceutical composition comprising same) initiated after a disease, disorder or condition, or a symptom thereof, has been diagnosed, observed, and the like so as to eliminate, reduce, suppress, mitigate, or ameliorate, either temporarily or permanently, at least one of the underlying causes of a disease, disorder, orcondition afflicting a subject, or at least one of the symptoms associated with a disease, disorder, or condition afflicting a subject. Thus, “treatment” may also refer to inhibiting (e.g., arresting the development or further development of the disease, disorder or condition or clinical symptoms association therewith) an active disease.

[1334] The terms “prevent”, “preventing”, “prevention” and the like refer to a course of action (such as administering a PolO inhibitor or a pharmaceutical composition comprising same) initiated in a manner (e.g., prior to the onset of a disease, disorder, condition or symptom thereof) so as to prevent, suppress, inhibit or reduce, either temporarily or permanently, a subject’s risk of developing a disease, disorder, condition or the like (as determined by, for example, the absence of clinical symptoms) or delaying the onset thereof, generally in the context of a subject predisposed to having a particular disease, disorder or condition. In certain instances, the terms also refer to slowing the progression of the disease, disorder or condition or inhibiting the progression of the disease, disorder or condition such that it does not reach a harmful or otherwise undesired state.

[1335] The terms “inhibiting” and “reducing,” or any variation of these terms in relation of PolO, may refer to any measurable decrease or complete inhibition to achieve a desired result. For example, there may be a decrease in Pol 9 activity of about 5%, 10%, 15%, 20%, 25%, 30%, 35%, 40%, 45%, 50%, 55%, 60%, 65%, 70%, 75%, 80%, 85%, 90%, 95%, 99%, or more, compared to a control group. The term “about” as used herein means variations within ± 20%, preferably, within ± 10%, more preferably within ± 5% of a given value.

[1336] "Disease", "disorder" and "condition" are used interchangeably herein.

[1337] The present disclosure provides a compound that prevents or treats a disease or disorder mediated by Pol0 or a disease or disorder in which Pol0 activity is implicated.

[1338] For some embodiments, the disease or disorder mediated by PolO is any of proliferative disorders. The term “proliferative disorders” is used interchangeably herein and pertains to an unwanted or uncontrolled cellular proliferation of excessive or abnormal cells which is undesired, such as, neoplastic or hyperplastic growth, whether in vitro or in vivo. Examples of proliferative conditions include, but are not limited to, pre-malignant and malignant cellular proliferation, including but not limited to, malignant neoplasms andtumors, cancers, leukemias, psoriasis, bone diseases, fibroproliferative disorders (e.g., of connective tissues), and atherosclerosis.

[1339] For some embodiments, the disease or disorder mediated by Pol9 is any of HR- deficient cancers, including BRCA1- and BRCA2-deficient cancer, such as breast cancer, ovarian cancer (J. Med. Chem. 2022, 65, 19, 13198-13215), prostate cancer (Biochim Biophys Acta Mol Basis Dis. 2020 Dec 1; 1866(12): 165954.), pancreatic cancer (Cancers (Basel) 2022 Aug 23;14(17):4077), and lung cancer (Cancers 2019, 77(5), 722). The present compound, composition and method may further enhance the efficacy of cancer therapies with at least one of the following modes of action (MOAs): (1) therapeutic mode that induces DNA damage, (2) therapeutic mode that modulates cell cycles, and (3) therapeutic mode that inhibits components involved in DNA damage responses (DDRs).

[1340] In a cancer treatment, the therapeutically effective amount of the compound of Formula (I) or (II) provided herein is an amount sufficient to provide therapeutic benefits during the course of the treatment, or to delay or minimize one or more symptoms associated with cancer. In a cancer treatment, the therapeutically effective amount of a compound is the amount of the therapeutic agent that, when used alone or in combination with other therapies, provides such therapeutic benefits during the course of the treatment.

[1341] Effective amounts of the compound of the present disclosure vary depending upon many different factors, including means of administration, target site, physiological state of the patient, whether the patient is human or an animal, other medications administered, whether treatment is prophylactic or therapeutic, as well as the specific activity of the composition itself and its ability to elicit the desired response in the individual. In the context of this disclosure, the patient can be a human or non-human mammal. Typically, dosage regimens are adjusted to provide an optimum therapeutic response, i.e., to optimize safety and efficacy. Accordingly, a therapeutically effective amount is also one of which any undesired collateral effects are outweighed by the beneficial effects of administering the compound as described herein.

[1342] Meanwhile, the compounds of Fomula (I) and (II) may be dual targeting compounds. The dual targeting comp...

Claims

CLAIMS

1. compound of the following Formula (I):wherein: each of X1, X2and X3is N or CH;Y1is S or Se; Y2is N or CH;Z is O or S; each of R1and R2is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;A is selected from the group consisting of R3and a PARP inhibitor moiety;R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14- membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3, -SF5, -S(Ci-C6alkyl), -C(O)(Ci-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(Ci-Ce alkyl)C(O)(Ci-Ce alkyl), wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, heterocyclic, aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl;B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, wherein each of said aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl isindependently optionally substituted with one or more selected from Ci-Ce alkyl and halogen;C is selected from the group consisting of X^nR4and a PARP inhibitor moiety; n is an integer between 0 and 5;R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3 - to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14- membered aryl), -O-(5- to 14-membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), - N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O)R4aand, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, orR4band R4c, taken together with the carbon atom to which they are attached, form a 3- to 8-memberd carbocyclic ring or 3- to 8-membered heterocyclic ring, wherein each of said carbocyclic ring and heterocyclic ring is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of S1, S2, S3and S4is independently selected from the group consisting of asingle bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl; each of q, s and t is independently an integer between 0 and 5; each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, - S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and - C(=N(CI-C6alkyl)); or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

2. The compound of Formula (I) according to claim 1, wherein one of X1, X2and X3is N and the other two are CH;Y1is S or Se; Y2is N or CH;Z is O or S; each of R1and R2is independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, -(Ci-Ce alkylene)-O-(Ci-Ce alkyl), halogen, deuterium and cyano, wherein each of said alkyl, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;A is selected from the group consisting of R3and a PARP inhibitor moiety;R3is selected from the group consisting of Ci-Ce alkyl, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, or 5- to 14-membered heteroaryl, wherein each of said alkyl, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with oneor more selected from Ci-Ce alkyl, a 3 to 6-membered carbocyclic group, halogen, oxo, and amino;B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, wherein each of said aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen;C is selected from the group consisting ofand a PARP inhibitor moiety; n is an integer between 0 and 5;R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3 - to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, -0-(3- to 14-membered carbocyclic group), -0-(3- to 14-membered heterocyclic group), -0-(6- to 14- membered aryl), -0-(5- to 14-membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), - N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=0) R4aand, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionallysubstituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl; each of q, s and t is independently an integer between 0 and 5; each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, - S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and - C(=N(CI-C6alkyl)), or the tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

3. The compound of Formula (I) according to claim 2, wherein R3is selected from the group consisting of Ci-Ce alkyl, a 3- to 14- membered heterocyclic group, or 5- to 14-membered heteroaryl, wherein each of said heterocyclic and heteroaryl independently contains at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom and each of said alkyl, heterocyclic, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3 to 6-membered carbocyclic group, halogen, oxo, and amino;B is 5- to 14-membered heteroaryl containing at least one nitrogen atom as the ring heteroatom, wherein said heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, and halogen,wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more halogens;R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3 - to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14- membered aryl), -O-(5- to 14-membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), - N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O) R4aand, wherein said heterocyclic and heteroaryl independently contains at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom and each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy, wherein each of said alkyl, alkoxy, and carbocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein said alkyl is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino, or the tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

4. The compound of Formula (I) according to claim 3, wherein X2is N, each of X1and X3is CH; each of R1and R2is independently selected from the group consisting of hydrogen and Ci-Ce alkyl;R3is selected from the group consisting of Ci-Ce alkyl and the following groups:wherein each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, and amino;B is selected from the group consisting of:wherein each of Rbl, Rb2, Rb3, and Rb4is selected from the group consisting of Ci- C , alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, and halogen, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more halogens;R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl,pyrrolidinyl, piperidinyl, -O-(cyclopropyl), -O-(cyclobutyl), -O-(cyclopentyl), -O-(cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, and piperidinyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6- membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl;1 is an integer between 0 and 10; o is an integer between 0 and 10; each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy, wherein each of saidalkyl, alkoxy, and carbocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein said alkyl is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,3-10 membered heterocyclene, and -C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl; each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)- , or the tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

5. The compound of Formula (I) according to claim 1, wherein the compound is selected from the group consisting of those shown in the table below:or the tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

6. The compound of Formula (I) according to claim 1, wherein the compound is selected from the group consisting of those shown in the table below:or the tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

7. A compound of the following Formula (II):wherein: each of X1, X2and X3is N or CH;Y3is N or CH;A is selected from the group consisting of R3and a PARP inhibitor moiety;R3is selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14- membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, halogen, cyano, hydroxy, amino, mercapto, carbamoyl, -NO2, -N3, -SF5, -S(Ci-C6alkyl), -C(O)(Ci-C6alkyl), -C(O)O(Ci-C6alkyl), -N(CI-C6alkyl)(Ci-C6alkyl), and -N(Ci-Ce alkyl)C(O)(Ci-Ce alkyl), wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, a 3 to 6-membered carbocyclic group, -C(O)OH, halogen, oxo, cyano, hydroxy, amino, mercapto, and carbamoyl;B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, wherein each of said aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyl and halogen;C is selected from the group consisting ofnand a PARP inhibitor; n is an integer between 0 and 5;R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14- membered aryl), -O-(5- to 14-membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-C6 alkyl), halogen, cyano, hydroxy, -C(=O)R4aand, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, orR4band R4c, taken together with the carbon atom to which they are attached, form a 3- to 8-memberd carbocyclic ring or 3- to 8-membered heterocyclic ring, wherein each of said carbocyclic ring and heterocyclic ring is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;R5is selected from the group consisting of a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, and 5- to 14- membered heteroaryl, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl; each of q, s and t is independently an integer between 0 and 5; each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, - S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and - C(=N(Ci-Ce alkyl)), or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

8. The compound of Formula (II) according to claim 7, wherein one of X1, X2and X3is N and the other two are CH;Y3is N or CH;A is selected from the group consisting of R3and a PARP inhibitor moiety;R3is selected from the group consisting of Ci-Ce alkyl, a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, or 5- to 14-membered heteroaryl, wherein each of said alkyl, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3 to 6-membered carbocyclic group, halogen, oxo, and amino;B is selected from the group consisting of 6- to 14-membered aryl and 5- to 14- membered heteroaryl, wherein each of said aryl and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more selected from Ci-Ce alkyland halogen;4^C is selected from the group consisting ofnand a PARP inhibitor; n is an integer between 0 and 5;R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3 - to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14- membered aryl), -O-(5- to 14-membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), - N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O) R4aand, wherein each of said alkyl, alkoxy, carbocyclic, heterocyclic , aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R4aand R4dis selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, alkoxy, carbocyclic, and heterocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, C2-C6 alkenyl, C2-C6 alkynyl, Ci-Ce alkoxy, halogen, cyano, and hydroxy, wherein each of said alkyl, alkenyl, alkynyl, and alkoxy is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl;R5is selected from the group consisting of a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, and 5- to 14- membered heteroaryl, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected fromCi-Ce alkyl, a 3- to 8-membered carbocyclic group, a 3- to 8-membered heterocyclic group, halogen, cyano, hydroxy, amino, mercapto, and carbamoyl; each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,3-10 membered cycloalkylene, 3-10 membered heterocyclene, -C(=O)-(3-10 membered heterocyclene)-, -C(=O)-(3-10 membered cycloalkylene), -NH-(3-10 membered heterocyclene)-, -NH-(3- 10-membered cycloalkylene), -NH-C(=O)-(3-10 membered heterocyclene)-, and -NH-(C=O)-(3-10 membered cycloalkylene), wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl; each of q, s and t is independently an integer between 0 and 5; each of L1and L2is independently selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, 5-12 memebred heteroarylene, - S(=O)-. -S(=O)2-, -C(=O)-, -C(=O)-NH-, -NH-C(=O)-NH-, -C(=NH)-, and - C(=N(CI-C6alkyl)), or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

9. The compound of Formula (II) according to claim 8, wherein R3is selected from the group consisting of Ci-Ce alkyl, a 3- to 14- membered heterocyclic group, or 5- to 14-membered heteroaryl, wherein each of said heterocyclic and heteroaryl independently contains at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom and each of said alkyl, heterocyclic, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3 to 6-membered carbocyclic group, halogen, oxo, and amino;B is 5- to 14-membered heteroaryl containing at least one nitrogen atom as the ring heteroatom, wherein said heteroaryl is optionally substituted with one or more selected from Ci-Ce alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, and halogen,wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substituted with one or more halogens;R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 14-membered carbocyclic group, a 3 - to 14-membered heterocyclic group, 6- to 14-membered aryl, 5- to 14-membered heteroaryl, -O-(3- to 14-membered carbocyclic group), -O-(3- to 14-membered heterocyclic group), -O-(6- to 14- membered aryl), -O-(5- to 14-membered heteroaryl), -NH2, -NH(Ci-Ce alkyl), - N(Ci-Ce alkyl)(Ci-Ce alkyl), halogen, cyano, hydroxy, -C(=O) R4aand, wherein said heterocyclic and heteroaryl independently contains at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom and each of said alkyl, alkoxy, carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy, wherein each of said alkyl, alkoxy, and carbocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein said alkyl is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; R5is selected from the group consisting of a 3- to 14-membered carbocyclic group, a 3- to 14-membered heterocyclic group, 6- to 14-membered aryl, and 5- to 14- membered heteroaryl, wherein said heterocyclic and heteroaryl independently contain at least one nitrogen atom or at least one nitrogen atom and at least one oxygen atom as the ring heteroatom, wherein each of said carbocyclic, heterocyclic, aryl, and heteroaryl is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

10. The compound of Formula (II) according to claim 9, wherein X2is N, each of X1and X3is CH;R3is selected from the group consisting of Ci-Ce alkyl and the following groups:wherein each of Ral, Ra2, Ra3, Ra4, Ra5, Ra6, Ra7, Ra8, and Ra9is selected from the group consisting of hydrogen, Ci-Ce alkyl, halogen, and amino;B is selected from the group consisting of:wherein each of Rbl, Rb2, Rb3, and Rb4is selected from the group consisting of Ci- C , alkyl, Ci-Ce alkoxy, C2-C6 alkenyl, C2-C6 alkynyl, and halogen, wherein each of said alkyl, alkoxy, alkenyl, and alkynyl is independently optionally substitutedwith one or more halogens;R4is selected from the group consisting of hydrogen, Ci-Ce alkyl, Ci-Ce alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, piperidinyl, -O-(cyclopropyl), -O-(cyclobutyl), -O-(cyclopentyl), -O- (cyclohexyl), -NH2, -NH(Ci-Ce alkyl), -N(Ci-Ce alkyl)(Ci-Ce alkyl), fluoro, chloro, bromo, iodo, cyano, hydroxy, -C(=O)R4a,, and the following groups:wherein each of said alkyl, alkoxy, cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, aziridinyl, azetidinyl, pyrrolidinyl, and piperidinyl is independently optionally substituted with one or more selected from Ci-Ce alkyl, a 3- to 6- membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl; each of R41, R42, R43, R44, R45, R46, R47, R48and R49is selected from the group consisting of hydrogen, Ci-Ce alkyl, a 3- to 6-membered carbocyclic group, a 3- to 6-membered heterocyclic group, fluoro, chloro, bromo, iodo, cyano, hydroxy, amino, mercapto, and carbamoyl;1 is an integer between 0 and 10;o is an integer between 0 and 10; each of R4aand R4dis selected from the group consisting of Ci-Ce alkyl, Ci-Ce alkoxy, a 3- to 8-membered carbocyclic group, and hydroxy, wherein each of said alkyl, alkoxy, and carbocyclic is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; each of R4band R4cis independently selected from the group consisting of hydrogen, Ci-Ce alkyl, and hydroxy, wherein said alkyl is optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, and amino; R5is selected from the following groups:wherein each of R5a, R5b, R5c, R5d, R5e, and R5fis selected from the group consisting of hydrogen and Ci-Ce alkyl; each of S1, S2, S3and S4is independently selected from the group consisting of a single bond, Ci-Ce alkylene, C2-C6 alkenylene, C2-6 alkynylene,3-10 membered heterocyclene, and -C(=O)-(3-10 membered heterocyclene)-, wherein each of said alkylene, alkenylene, alkynylene, cycloalkylene, and heterocyclene is independently optionally substituted with one or more selected from Ci-Ce alkyl, halogen, cyano, hydroxy, oxo, and 3-10 membered cycloalkyl; each of L1and L2is independetly selected from the group consisting of a single bond, Ci-Ce alkylene, 5-12 membered arylene, and -C(=O)-, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form,pharmaceutically acceptable salt, hydrate or solvate thereof.

11. The compound of Formula (II) according to claim 7, wherein the compound is selected from the group consisting of those shown in the table below:or the tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

12. The compound of Formula (II) according to claim 7, wherein the compound is selected from the group consisting of those shown in the table below:or the tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof.

13. A compound according to any one of claims 1 to 12, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate or solvate thereof for use in the treating or preventing diseases or disorders mediated by polymerase theta, preferably cancer, more preferably breast cancer, ovarian cancer, prostate cancer, pancreas cancer, or lung cancer.

14. A method of treating or preventing diseases or disorders, such as diseases or disorders mediated by polymerase theta in a subject in need of treatment or prevention, comprising administering to the subject at least one compound according to any one of claims 1 to 12, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof.

15. A pharmaceutical composition comprising the compound according to any one of claims 1 to 12, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof; and a pharmaceutically acceptable carrier(s) or excipient(s).

16. A pharmaceutical composition for treating or preventing diseases or disorders mediated by polymerase theta, preferably cancer, more preferably breast cancer,ovarian cancer, prostate cancer, pancreas cancer, or lung cancer, comprising the compound according to any one of claims 1 to 12, or a tautomer, stereoisomer, prodrug, crystal form, isotopically labeled form, pharmaceutically acceptable salt, hydrate, or solvate thereof; and a pharmaceutically acceptable carrier(s) or excipient(s).

17. The pharmaceutical composition according to claim 15, wherein the composition is administered separately, sequentially or simultaneously with additional DNA damage response (DDR) targeting anti-cancer agent(s), preferably PARP inhibitors (e.g., niraparib, olaparib, rucaparib, talazoparib, veliparib, E7016), ATR inhibitors (e.g., VE-821, VE-822, VX-970 (also known as M6620 or berzosertib), AZD6738 (e.g., ceralasertib), BAY 1895344, M4344), ATM inhibitors (e.g., AZD0156, AZD0156, AZD1390, M3541), DNA-PK Inhibitors (e.g., CC-115, M3814 (nedisertib or peposertib), AZD7648), CHK1 / 2 Inhibitors (e.g., UCN-01, AZD7762, LY2603618, MK-8776, GDC-0575, LY2606368 (e.g., prexasertib)), WEE1 Inhibitors (e.g., Adavosertib (e.g., MK-1775, or AZD1775), PLK1 Inhibitors (e.g., Volasertib (BI 6727), Onvansertib (e.g., PCM-075, NMS- 1286937), APE1 inhibitors (e.g., methoxyamine), or Topoisomerase inhibitors (e.g., belotecan, CRLX101, irinotecan, LMP 400, LMP 776, NKTR-102, doxorubicin, epirubicin, etoposide, idarubicin, mitoxantrone, teniposide).

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