Name: Cyclophilin inhibitor 1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666959
Cas No:1509904-96-4
常用名:Cyclophilin inhibitor 1
IUPAC:(2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-(propan-2-yl)-15'-oxa-3',9',12',26',29'-pentaazaspiro[1,5-dioxane-3,17'-tetracyclo[18.5.3.1^{5,9}.0^{23,27}]nonacosane]-1'(26'),18',20',22',24',27'-hexaene-4',10',13',16'-tetrone
IUPAC:(2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-(propan-2-yl)-15'-oxa-3',9',12',26',29'-pentaazaspiro[1,5-dioxane-3,17'-tetracyclo[18.5.3.1^{5,9}.0^{23,27}]nonacosane]-1'(26'),18',20',22',24',27'-hexaene-4',10',13',16'-tetrone
InChI key:IVDFPOWAIHEKAG-GOZMEEBJSA-N

分子式:C31H39N5O7
分子量:593.681
氢键供体数 (HBD):3
氢键受体数 (HBA):8
LogP:1.9423373
SMILES:CC(C)[C@@H]1OC(=O)C2(COCOC2)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O |t:14|
SMILES:CC(C)[C@@H]1OC(=O)C2(COCOC2)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O |t:14|

Cyclophilin inhibitor 1 is an effective and orally bioavailable cyclophilin A inhibitor with a Kd of 5 nM, showing potent anti-HCV activity, and an EC50 for HCV 2a of 98 nM.

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