기본 정보
- CAS
2417917-17-8- 표준 SMILES
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1- InChIKey
ZRBPIAWWRPFDPY-IRXDYDNUSA-N- 분자식
- C29H32ClF4N7O2
- 평균 분자량
- 622.1 g/mol
개요
Divarasib is an orally available inhibitor of the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon oral administration, divarasib selectively targets the KRAS G12C mutant and inhibits KRAS G12C mutant-dependent signaling. KRAS, a member of the RAS family of oncogenes, serves an important role in cell signaling, division and differentiation. Mutations of KRAS may induce constitutive signal transduction leading to tumor cell growth, proliferation, invasion, and metastasis.
이름 및 식별자
- 우선 이름
- Divarasib
- IUPAC
- 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
- 영어명
- 2-Propen-1-one, 1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]-4-quinazolinyl]-3-methyl-1-piperazinyl]-
- 분자식
- C29H32ClF4N7O2
- 분자량
- 622.06
이름 및 동의어
DivarasibGDC-60362417987-45-0GDC6036RG-6330Gdc 60361-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one1-((3S)-4-((7m)-7-(6-Amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((2S)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)prop-2-en-1-one2-Propen-1-one, 1-((3S)-4-((7R)-7-(6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl)-6-chloro-8-fluoro-2-(((2S)-1-methyl-2-pyrrolidinyl)methoxy)-4-quinazolinyl)-3-methyl-1-piperazinyl)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((2S)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)prop-2-en-1-one1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}prop-2-en-1-one2-Propen-1-one, 1-[(3S)-4-[(7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]-4-quinazolinyl]-3-methyl-1-piperazinyl]-
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 997
물리화학적 성질
- 끓는 점
- 743.4 · 743.4±70.0 °C(Predicted)
- 밀도
- 1.344 · 1.344±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.13 · 9.13±0.40(Predicted)
화학 및 산업
공급사5 곳
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
南通全益生物科技有限公司+86-0513; 18051384581 · [email protected]
泰兴市海川生物科技有限公司19353112242 · [email protected]
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