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Probes, system and methods for drug discovery

A probe and fusion technology, applied in the field of probes, systems and methods for drug discovery, can solve the problems of limited usefulness and difficulty in establishing correlation, and achieve a high success rate

Inactive Publication Date: 2004-09-29
TRANSTECH PHARMA INC
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Furthermore, this sequential high-throughput chemistry practice often produces larger and larger molecules whose usefulness as a starting point for optimization is limited, and additionally, a series of combinatorially derived molecules may not be easily related to each other Sex (via intuition or even computer-derived molecular descriptors)

Method used

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  • Probes, system and methods for drug discovery
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  • Probes, system and methods for drug discovery

Examples

Experimental program
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preparation example Construction

[0667] 22. Preparation of resin-bonded thiouronium

[0668] 0.1 mmol of chloromethylated polystyrene resin was treated with 5 equivalents of substituted thiourea (2M dioxane / ethanol, 4:1). The mixture was heated at 90°C for 16 hours. The resin was washed with 3x ethanol (at 70°C), 3x dioxane and 3x pentane, then dried under vacuum.

[0669] 23. Formylation

[0670] 0.1 mmol of the resin-bound amine was treated with 1.0 mmol (10 equiv) of a solution of formic acetic anhydride (1M, DCM). The slurry was shaken for 16 hours, filtered, and the resin was washed successively with 3xDMF, 3xmethanol, and 3xDCM.

[0671] 24. Formation of isocyanides

[0672] 0.1 mmol resin-bound formamide with 0.5 mmol (5 equiv) TEA (1M, DCM) and 0.15 mmol (1.5 equiv) POCl 3 (1M, DCM) solution. The slurry was shaken for 16 hours, filtered, and the resin was washed successively with 3xDMF, 3xmethanol, and 3xDCM.

[0673] 25. Formation of hydrazide

[0674]0.1 mmol of the resin bound ester...

Embodiment 1

[1412]

[1413] The above compound was prepared according to the protocol of library 7, using 3-N-Boc-amino-3-(4-fluorophenyl)propionic acid as the amino acid, benzaldehyde for the reductive amination, bromoacetic acid and furfurylamine. MS (M / Z) 463.9 (M+H).

Embodiment 2

[1415]

[1416] The above compound was prepared according to the procedure of probe library 120, using n-butylamine to reductively aminate the resin, 4-N-Fmoc-amino-4-carboxy-tetrahydrothiopyran as the Fmoc-protected amino acid, and benzaldehyde as the aldehyde. MS (M / Z) 307.8 (M+H).

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Abstract

Aspects of the present invention include probes, methods, systems that have stand alone utility and may comprise features of a drug discovery system or method. The present invention also includes pharmaceutical compositions. In more detail, the present invention provides molecular probes and methods for producing molecular probes. The present invention provides also provides systems and methods for new drug discovery. An embodiment of the present invention utilizes sets of probes of the present invention and a new approach to computational chemistry in a drug discovery method having increased focus in comparison to heretofore utilized combinatorial chemistry. The present invention also provides computer software and hardware tools useful in drug discovery systems. In an embodiment of a drug discovery method of the present invention in silico methods and in biologico screening methods are both utilized to maximize the probability of success while minimizing the time and number of wet laboratory steps necessary to achieve the success.

Description

[0001] Related application statement [0002] This application claims priority to 35 USC 119 of US Provisional Application Serial No. 60 / 282,759, filed April 10, 2001, entitled "Methods of Drug Discovery," which is incorporated herein by reference. field of invention [0003] Aspects of the invention include probes, methods and systems that can be used independently, or that can incorporate features of a drug discovery system or method. The present invention also includes pharmaceutical compositions. [0004] In more detail, the present invention provides molecular probes and methods for producing molecular probes. The present invention also provides systems and methods for new drug discovery. One embodiment of the present invention uses the probe sets of the present invention and a new computational chemistry method in a drug discovery method that is gaining more and more attention compared to currently used combinatorial chemistry methods. The invention also provides comp...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N33/566A61K31/416A61K31/454C07C229/34C07C229/36C07C235/20C07C235/52C07C237/20C07C237/22C07C237/24C07C271/22C07C271/24C07C275/24C07C275/26C07C275/30C07C275/42C07C311/06C07C311/16C07C311/19C07C311/20C07C323/60C07C381/06C07K5/062C07K5/065C07K5/078G01N33/15G01N33/48G01N33/50G01N33/53G01N33/94G01N37/00G06F19/00G16B15/30G16B30/00
CPCC07C307/08C07C271/26C07D409/12C07C275/24C07D237/04C07D249/12C40B50/14G01N33/94C07C237/22G06F19/16C07D207/09C07D231/56C40B40/04C07C2102/10C07D335/02C07C311/06C07D277/38C07D307/20C07D309/14C07C235/20C07C237/20G01N33/53C07D417/04C07C2101/08C07C235/52C07C237/52C07C275/30C07C271/24G06F19/22C07C275/42C07D243/08C07C275/26C07D231/12G06F19/706C07C237/24C07C2102/08C07C2101/14C07C311/20C07C311/19C07C2101/10A61K31/454C07C237/08C07D407/12C07D307/52C07C323/60C07C311/16C07C271/22A61K31/416C07D243/14C07D309/10G01N2500/00C07C229/34C07C2601/08C07C2601/10C07C2601/14C07C2602/08C07C2602/10G16B15/00G16B30/00G16C20/50G16B15/30
Inventor 阿德南·M·M·米亚丽罗伯特·安德鲁杰罗姆·博德里斯科特·约库姆威廉·班纳克里斯托弗·怀颂
Owner TRANSTECH PHARMA INC
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