기본 정보
- CAS
264233-05-8- 표준 SMILES
COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C- InChIKey
CYNLZIBKERMMOA-AWQFTUOYSA-N- 분자식
- C17H19F2N5O2S
- 평균 분자량
- 395.4 g/mol
개요
5-[[[(tert-butylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester is a member of pyrazoles and a ring assembly.
이름 및 식별자
- 우선 이름
- Methyl 1-(2,4-Difluoro-phenyl)-5-((4-tert-butyl-thiosemicarbazono)methyl)-1H-pyrazole-4-carboxylate
- IUPAC
- methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
- 영어명
- CID 2745687
- 분자식
- C17H19F2N5O2S
- 분자량
- 395.43
이름 및 동의어
264233-05-8CID 2745687ML194MLS000834953Methyl 1-(2,4-Difluoro-phenyl)-5-((4-tert-butyl-thiosemicarbazono)methyl)-1H-pyrazole-4-carboxylatemethyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylateCHEMBL1708510MFCD00111058SMR000461569Methyl 5-((2-(tert-butylcarbamothioyl)hydrazono)methyl)-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylatecid-2745687Methyl 1-(2,4-difluorophenyl)-5-[[2-[[(1,1-dimethylethyl)amino]thioxomethyl]hydrazinylidene]methyl]-1H-pyrazole-4-carboxylate
이름 더 보기
CID 2745687, 10 mM in DMSOmethyl 5-[(E)-(tert-butylcarbamothioylhydrazono)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylatemethyl 5-({[(tert-butylcarbamothioyl)amino]imino}methyl)-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylateGPCR,CID-2745687,CID2745687,G Protein-coupled Receptors,inhibit,Inhibitor,CID 2745687,Arrestin,GPR35 antagonist1H-Pyrazole-4-carboxylic acid, 1-(2,4-difluorophenyl)-5-[[2-[[(1,1-dimethylethyl)amino]thioxomethyl]hydrazinylidene]methyl]-, methyl ester
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 572
물리화학적 성질
- 끓는 점
- 493.559 · 493.559±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.323 · 1.323±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 물리적 상태
- 결정질 고체
- 산도 계수 (pKa)
- 10.583 · 10.583±0.70(predicted)
- 색상
- Off-white to light yellow
- InChI
- 1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)/b20-9+
- InChIKey
- CYNLZIBKERMMOA-AWQFTUOYSA-N
- SMILES
- COC(=O)c1cnn(-c2ccc(F)cc2F)c1\C=N\NC(=S)NC(C)(C)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요GPR35 is a G protein-coupled receptor that is activated by kynurenic acid and 2-acyl lysophosphatidic acids (e.g., 2-oleoyl lysophosphatidic acid). It is expressed predominantly on immune cells, the brain, and in the gastrointestinal tract. GPR35 is overexpressed in gastric cancer cells. CID-2745687 is a reversible, competitive antagonist of GPR35, blocking activation by the synthetic agonist pamoic acid with a Ki value of 12.8 nM. It less potently blocks activation of GPR35 by zaprinast (IC50 = 160 nM). It shows ~57-fold selectivity for GPR35 over the related receptor GPR55 (IC50 = 9.08 μM).
용도CID 2745687 is used as a GPR35 antagonist, with potential application towards immune or gastrointestinal system regulation.
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