VOLIXIBAT

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Synonyms
Status
Molecule Category Free-form
UNII X2JZ0451H8

Structure

InChI Key ULVBLFBUTQMAGZ-RTNCXNSASA-N
Smiles CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O
InChI
InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H51N3O12S2
Molecular Weight 805.97
AlogP 3.59
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 14.0
Polar Surface Area 221.26
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 55.0

Pharmacology

Mechanism of Action Action Reference
Ileal bile acid transporter inhibitor INHIBITOR PubMed

Target Conservation

Protein: Ileal bile acid transporter
Description: Ileal sodium/bile acid cotransporter
Organism : Homo sapiens
Q12908 ENSG00000125255

Cross References

Resources Reference
ChEMBL CHEMBL3707222
DrugBank DB13914
FDA SRS X2JZ0451H8
PubChem 24987688
SureChEMBL SCHEMBL12196537
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