Gsk2194069

HCID 67376285

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1332331-08-4
標準SMILES: O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1
InChIKey: AQTPWCUIYUOEMG-INIZCTEOSA-N
分子式: C25H24N4O3
平均分子量: 428.5 g/mol

概要

a beta-ketoacyl reductase inhibitor; structure in first source

名称と識別子

優先名称: Gsk2194069
IUPAC: 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
英語名: GSK2194069
分子式: C25H24N4O3
分子量: 428.48

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.2
極性表面積: 78.2 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 32
形式電荷: 0
複雑度: 773

物理化学的性質

比重(密度): 1.44 · 1.44±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: 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)
外見: 粉
酸解離定数(Pka): 6.15 · 6.15±0.20(Predicted)
色: 白から薄茶色
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