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Method of discovering fluoro-containing compounds

A technology of fluorinated compounds and compounds, applied in compound screening, fluorine/hydrogen fluoride, medical preparations containing active ingredients, etc., can solve the problems of a large number of raw materials and the danger of fluorinated reagents

Inactive Publication Date: 2017-08-29
SHANXI CHEM RES INST +1
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, direct fluorination with fluorine gas has drawbacks
Among them, for example, the fluorinating reagents in such reactions are often hazardous, and direct fluorination often requires large amounts of raw materials

Method used

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  • Method of discovering fluoro-containing compounds
  • Method of discovering fluoro-containing compounds
  • Method of discovering fluoro-containing compounds

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0154] Example 1: Electrochemical fluorination of rosiglitazone

[0155]

[0156] Rosiglitazone (10mg) was dissolved in 0.3M Et 4 NF·4HF in acetonitrile solution (10 mL). Transfer the solution to ECF pool. Using Ni electrodes, each reaction surface area is ~2.5cm 2 . The current (I) was set at 0.05A. The electrochemical reaction was performed at ambient temperature. The reaction was monitored by LC / MS (MW of product = 18 + MW of rosiglitazone).

[0157] Figure 2A with Figure 2B Exemplary LC-MS chromatograms of the reaction mixture with MS detectors set to (18 + H + molecular weight (MW) of rosiglitazone) and (H + MW of rosiglitazone) are shown, respectively, before the reaction starts ). Figure 2C with Figure 2D An exemplary LC chromatogram of the reaction mixture is shown before the reaction starts, where the diode array detector (DAD) and MS detector detect the total ion current, respectively.

[0158] Figure 3A with Figure 3B Exemplary LC-MS chromato...

Embodiment 2

[0159] Embodiment 2: Electrochemical fluorination of telmisartan

[0160]

[0161] Telmisartan (10mg) was dissolved in 0.3M Et 4 NF·4HF in acetonitrile solution (10 mL). Transfer the solution to ECF pool. Using Pt electrodes, each reaction surface area is ~2.5cm 2 . The current (I) was set to 0.01A. Electrochemical reactions were performed at ambient temperature and monitored by LC / MS (MW of product = 18 + MW of starting material).

[0162] Figure 4A with Figure 4B Exemplary LC-MS chromatograms of the reaction mixture are shown, with the MS detector set to (18 + H + MW of Telmisartan) and (H + MW of Telmisartan), respectively, before the start of the reaction. Figure 4C with Figure 4D An exemplary LC chromatogram of the reaction mixture is shown before the reaction starts, where the diode array detector (DAD) and MS detector detect the total ion current, respectively.

[0163] Figure 5A with Figure 5B Exemplary LC-MS chromatograms of the reaction mixture ...

Embodiment 3

[0164] Example 3: Electrochemical fluorination of Sorafenib

[0165]

[0166] Sorafenib (5mg) was dissolved in 0.3M Et 4 NF·4HF in acetonitrile solution (10 mL). Transfer the solution to ECF pool. Using Ni electrodes, each reaction surface area is ~2.5cm 2 . The current (I) was set to 0.06A. The electrochemical reaction was performed at ambient temperature. The reaction was monitored by LC / MS (MW of product = 18 + MW of starting material).

[0167] Figure 6A with Figure 6B Exemplary LC-MS chromatograms of the reaction mixture with MS detector set to (18 + H + MW of sorafenib) and (H + MW of sorafenib), respectively, are shown before the reaction starts. Figure 6C with Figure 6D An exemplary LC chromatogram of the reaction mixture is shown before the reaction starts, where the diode array detector (DAD) and MS detector detect the total ion current, respectively.

[0168] Figure 7A with Figure 7B 10 hours after the start of the reaction, an exemplary LC-MS...

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Abstract

The present teachings relate to a methods for drug discovery. In one particular example, the method includes providing a substrate, modifying the substrate by using an electrochemical fluorination, screening a reaction mixture of the electrochemical fIuorination, and identifying a fluorinated compound in the reaction mixture.

Description

[0001] Cross References to Related Applications [0002] This application claims the benefit of and priority to US Provisional Application No. 62 / 095,055, filed December 21, 2014, the entire contents of which are hereby incorporated by reference in their entirety. Background technique [0003] Drug discovery typically begins with biological targets or approaches that are causally linked to medical conditions. Biological targets can include, for example, proteins, peptides, nucleotides, nucleic acids, carbohydrates, combinations of the above, membranes, cells and / or tissues. Bioassays are then used to identify a compound or collection of compounds ("lead compounds") that can affect a target or method. [0004] Typically, these lead compounds are subsequently modified. These modifications can be performed to study the relationship between modification and activity in bioassays (structure-activity relationship or "SAR"), to test certain mechanisms of action, or to explore chemi...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N1/18G01N30/02G01N27/26A61K31/00G01J3/12C25B3/28
CPCG01N2500/04C25B3/28C01B7/19
Inventor 马耀梁青李伟林唐钰温卫东
Owner SHANXI CHEM RES INST
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