Name: GSK3532795
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212671337
Cas No:1392312-45-6
常用名:GSK3532795
别名:BMS-955176
IUPAC:4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-{[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]amino}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,11H,11aH,11bH,12H,13H,13aH,13bH-cyclopenta[a]chrysen-9-yl]benzoic acid
IUPAC:4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-{[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]amino}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,11H,11aH,11bH,12H,13H,13aH,13bH-cyclopenta[a]chrysen-9-yl]benzoic acid
InChI key:XDMUFNNPLXHNKA-ZTESCHFWSA-N

分子式:C42H62N2O4S
分子量:691.03
氢键供体数 (HBD):2
氢键受体数 (HBA):6
LogP:4.485805
SMILES:[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)NCCN1CCS(=O)(=O)CC1)C(C)=C |t:21|
SMILES:[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)NCCN1CCS(=O)(=O)CC1)C(C)=C |t:21|

GSK3532795 is a potent, orally active, second-generation HIV-1 maturation inhibitor (EC50s: 10.2, 1.9, 2.7, and 13 nM for HIV-1 WT(human serum), HIV-1 WT, HIV-1 V370A, and HIV-1 ΔV370).

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