기본 정보
- CAS
107761-24-0- 표준 SMILES
CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O- InChIKey
YKLMGKWXBLSKPK-RIYZIHGNSA-N- 분자식
- C19H18N2O3S
- 평균 분자량
- 354.4 g/mol
- 단동위원소 질량
- 354.10381361
개요
2-Cyano-3-(3-ethoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)-2-propenamide is a benzenoid aromatic compound.
이름 및 식별자
- 우선 이름
- ST-638
- IUPAC
- (E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
- 영어명
- ST638
- 분자식
- C19H18N2O3S
- 분자량
- 354.42
이름 및 동의어
ST-638st 6386X89Y2007RRefChem:888902alpha-Cyano-(3-ethoxy-4-hydroxy-5-phenylthiomethyl)cinnamide634-605-1ST638107761-24-0(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamideCHEMBL4850702-Cyano-3-(3-ethoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)-2-propenamidealpha-cyano-3-ethoxy-4-hydroxy-5-phenylmethylcinnamamide
이름 더 보기
TYRPHOSTIN ST 638α-cyano-(3-ethoxy-4-hydroxy-5-phenylthiomethyl)cinnamide2-Cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]propenamide2-cyano-3-(3-ethoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)-2-propenamid2-Propenamide, 2-cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-(Z)-2-cyano-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
BRN 5634581UNII-6X89Y2007R2-Propenamide, 2-cyano-3-(3-ethoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)-alpha-Cyano-3-ethoxy-4-hydroxy-5-(phenylthiomethyl)cinnamideSCHEMBL2760107SCHEMBL29466505CHEBI:229534BDBM50292506
데이터베이스 식별자
- CAS
107761-24-0- PubChem CID
- 5941457
- ChEMBL
CHEMBL485070- ChEBI
CHEBI:229534- UNII
- 6X89Y2007R
- EC Number
- 634-605-1
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 122 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 522
물리화학적 성질
- 녹는점
- 134 · 134-135.5 °C
- 끓는 점
- 611.2 · 611.2±55.0 °C(Predicted)
- 밀도
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- 저장 조건
- 20 °C · −20°C
- 용해도
- 19 mg/mL · DMSO: 19mg/mL
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 8.79 · 8.79±0.50(Predicted)
- 색상
- 노란색
- InChI
- 1S/C19H18N2O3S/c1-2-24-17-10-13(8-14(11-20)19(21)23)9-15(18(17)22)12-25-16-6-4-3-5-7-16/h3-10,22H,2,12H2,1H3,(H2,21,23)/b14-8+
- InChIKey
- YKLMGKWXBLSKPK-RIYZIHGNSA-N
- SMILES
- CCOc1cc(cc(CSc2ccccc2)c1O)\C=C(/C#N)C(N)=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- rtecs
- UC6316200
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
응용 분야
용도ST638 is a protein tyrosine kinase inhibitor and PLD inhibitor.
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