Name: TMC647055 Choline salt
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212671521
Cas No:
常用名:TMC647055 Choline salt
IUPAC:(2-hydroxyethyl)trimethylazanium 28-cyclohexyl-22-methoxy-10,16-dimethyl-13-oxa-9lambda6-thia-1,8,10,16-tetraazapentacyclo[16.8.1.1^{2,6}.1^{3,26}.0^{20,25}]nonacosa-2(29),3,5,18,20(25),21,23,26(28)-octaene-7,9,9,17-tetrone hydroxide
IUPAC:(2-hydroxyethyl)trimethylazanium 28-cyclohexyl-22-methoxy-10,16-dimethyl-13-oxa-9lambda6-thia-1,8,10,16-tetraazapentacyclo[16.8.1.1^{2,6}.1^{3,26}.0^{20,25}]nonacosa-2(29),3,5,18,20(25),21,23,26(28)-octaene-7,9,9,17-tetrone hydroxide
InChI key:PHHZAIOGANLKJD-UHFFFAOYSA-M

分子式:C37H53N5O8S
分子量:727.92
氢键供体数 (HBD):1
氢键受体数 (HBA):6
LogP:3.3639195
SMILES:[OH-].C[N+](C)(C)CCO.COc1ccc2-c3c(C4CCCCC4)c4ccc5cc4n3CC(=Cc2c1)C(=O)N(C)CCOCCN(C)S(=O)(=O)NC5=O |c:31|
SMILES:[OH-].C[N+](C)(C)CCO.COc1ccc2-c3c(C4CCCCC4)c4ccc5cc4n3CC(=Cc2c1)C(=O)N(C)CCOCCN(C)S(=O)(=O)NC5=O |c:31|

TMC647055 choline salt is a selective and cell-permeating inhibitor of HCV NS5B (IC50: 34 nM).

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