Gsk2194069

HCID 67376285CAS 1332331-08-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1
InChIKey: AQTPWCUIYUOEMG-INIZCTEOSA-N
분자식: C25H24N4O3
평균 분자량: 428.5 g/mol

개요

a beta-ketoacyl reductase inhibitor; structure in first source

이름 및 식별자

우선 이름: Gsk2194069
IUPAC: 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
영어명: GSK2194069
분자식: C25H24N4O3
분자량: 428.48

이름 및 동의어

GSK21940694-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one4-(4-(1-benzofuran-5-yl)phenyl)-3-(((3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-1H-1,2,4-triazol-5-oneRefChem:9225491332331-08-4GSK 2194069(S)-4-(4-(Benzofuran-5-yl)phenyl)-3-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-1H-1,2,4-triazol-5(4H)-oneGSK-21940693H-1,2,4-Triazol-3-one, 4-[4-(5-benzofuranyl)phenyl]-5-[[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl]-2,4-dihydro-4-[4-(1-Benzofuran-5-Yl)phenyl]-5-{[(3s)-1-(Cyclopropylcarbonyl)pyrrolidin-3-Yl]methyl}-2,4-Dihydro-3h-1,2,4-Triazol-3-One(S)-4-(4-(benzofuran-5-yl)phenyl)-5-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one2W4

이름 더 보기

GSK2194069 >=97% (HPLC)GSK2194069 (GSK 2194069Fatty Acid Synthase Inhibitor II, GSK21940694-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-cyclopropanecarbonylpyrrolidin-3-yl]methyl}-2H-1,2,4-triazol-3-one - [AC79905]

4-[4-(1-benzofuran-5-yl)phenyl]-3-{[(3S)-1-cyclopropanecarbonylpyrrolidin-3-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one4-[4-(5-Benzofuranyl)phenyl]-5-[[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl]-2,4-dihydro-3H-1,2,4-triazol-3-oneGTPL8605orb1707243SCHEMBL2356163CHEMBL3646801AQTPWCUIYUOEMG-INIZCTEOSA-NBDBM119133

데이터베이스 식별자

CAS: 1332331-08-4、1332331-21-1
PubChem CID: 67376285
ChEMBL: CHEMBL3646801
EC Number: 808-394-3

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 78.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 32
형식 전하: 0
복잡도: 773

물리화학적 성질

밀도: 1.44 · 1.44±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 30 · DMF:30.0(Max Conc. mg/mL);70.01(Max Conc. mM)DMSO:54.28(Max Conc. mg/mL);126.68(Max Conc. mM)Ethanol:4.91(Max Conc. mg/mL);11.46(Max Conc. mM)
물리적 상태: 가루
산도 계수 (pKa): 6.15 · 6.15±0.20(Predicted)
색상: 흰색에서 밝은 갈색까지
InChIKey: AQTPWCUIYUOEMG-INIZCTEOSA-N
SMILES: O=C(C1CC1)N2CC[C@@H](CC(N3C4=CC=C(C5=CC=C(OC=C6)C6=C5)C=C4)=NNC3=O)C2