Name: Volixibat
Rating: 5 (10 reviews)

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HIT ID:HIT212673502
Cas No:1025216-57-2
常用名:Volixibat
别名:SHP626, LUM002
IUPAC:{[(2R,3R,4S,5R,6R)-4-(benzyloxy)-6-[({3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid
IUPAC:{[(2R,3R,4S,5R,6R)-4-(benzyloxy)-6-[({3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid
InChI key:ULVBLFBUTQMAGZ-RTNCXNSASA-N

分子式:C38H51N3O12S2
分子量:805.96
氢键供体数 (HBD):6
氢键受体数 (HBA):12
LogP:2.876604
SMILES:CCCC[C@]1(CC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(NC(=O)N[C@@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2O)c1)N(C)C
SMILES:CCCC[C@]1(CC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(NC(=O)N[C@@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2O)c1)N(C)C

Volixibat is a highly selective and competitive apical sodium-dependent bile acid transporter inhibitor. Volixibat has the potential for treatment for non-alcoholic steatohepatitis.

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