VOLIXIBAT

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: X2JZ0451H8

Structure
InChI Key ULVBLFBUTQMAGZ-RTNCXNSASA-N
Smile 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

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cholangitis, Sclerosing 2 D015209 ClinicalTrials
Cholestasis, Intrahepatic 2 D002780 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1025216-57-2
ChEMBL CHEMBL3707222
DrugBank DB13914
FDA SRS X2JZ0451H8
PubChem 24987688
SureChEMBL SCHEMBL12196537
CONTENTS