3-(((3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoic acid

HCID 5281888CAS 115104-28-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
분자식: C26H27ClN2O3S2
평균 분자량: 515.1 g/mol
단동위원소 질량: 514.1151624

개요

MK 571 is a member of quinolines.

이름 및 식별자

우선 이름: 3-(((3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoic acid
IUPAC: 3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
영어명: (E)-3-[[[3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-[[(3-DIMETHYLAMINO)-3-OXOPROPYL]THIO]METHYL]THIO]-PROPANOIC ACID, SODIUM SALT
분자식: C26H27ClN2O3S2
분자량: 515.09

이름 및 동의어

115104-28-43-[[[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic Acid3-(((3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoic acidRefChem:198146MK 571MK-571L-660711MK 0571CHEMBL1517776LB1G2X6VMK571(E)-3-(((3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoic acid

이름 더 보기

CS-2183Mk 0679MK-571 NAMK-571, NA SALTUNII:76LB1G2X6VMK-571 (L660711)MK-571 SODIUM SALT

3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acidPropanoic acid, 3-[[[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-CHEBI:6619Propanoic acid, 3-(((3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-Propanoic acid, 3-(((3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-, (E)-5-(3-(2-(7-chloroquinolin-2-yl)ethenyl)phenyl)-8-dimethylcarbamyl-4,6-dithiaoctanoic acidC26H27ClN2O3S2UNII-76LB1G2X6V

데이터베이스 식별자

CAS: 115104-28-4
PubChem CID: 5281888
DTXSID: DTXSID5048390
ChEMBL: CHEMBL15177
ChEBI: CHEBI:6619
UNII: 76LB1G2X6V
Nikkaji: J364.035C

물성

구조 계산 물성

XLogP: 5.3
극성 표면적: 121 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 11
무거운 원자 수: 34
형식 전하: 0
복잡도: 693

물리화학적 성질

녹는점: 65 · 65-70°C
끓는 점: 712.3 · 712.3±60.0 °C(Predicted)
밀도: 1.327 · 1.327±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: DMSO에 용해됩니다(최대 50mg/ml).
산도 계수 (pKa): 4.27 · 4.27±0.10(Predicted)
물리적 상태: 회백색 고체.
색상: 노란색
안정성: 1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO의 솔루션은 -20°C에서 최대 2개월 동안 보관할 수 있습니다.
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
SMILES: S(C(SCCC(=O)O)c1cc(ccc1)\C=C\c2nc3c(cc2)ccc(c3)Cl)CCC(=O)N(C)C

화학적 성질

Yellow Solid

안전 및 규제

안전 데이터

wgk: WGK 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요MK-571 is a selective, orally active CysLT1 receptor antagonist. It blocks the binding of LTD4, but not LTC4, to human and guinea pig lung membranes with Ki values of 0.22 nM and 2.1 nM, respectively, which is indicative of CysLT1 receptor-mediated activity in these preparations. MK-571 effectively blocks LTD4 activation of recombinant human and murine CysLT1 receptors but is ineffective at blocking LTC4 or LTD4 activation of the recombinant human or murine CysLT2 receptors.