odevixibat   Click here for help

GtoPdb Ligand ID: 11194

Synonyms: A-4250 | A4250 | example 5 [US9694018B1] | Unk-D-nTyr-Abu-OH (IUPAC condensed name)
Compound class: Synthetic organic
Comment: Odevixibat is an investigational inhibitor of ileal bile acid transporter (IBAT, or apical sodium-dependent bile acid transporter ASBT). It is being developed by Albireo for potential to treat rare pediatric cholestatic liver diseases, including progressive familial intrahepatic and biliary atresia.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 19
Topological polar surface area 208.05
Molecular weight 740.29
XLogP 6.86
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)N1)cc(c(c2)SC)OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC)c1ccc(cc1)O
Isomeric SMILES CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)N1)cc(c(c2)SC)OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC)c1ccc(cc1)O
InChI InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1
InChI Key XULSCZPZVQIMFM-IPZQJPLYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
International Nonproprietary Names Click here for help
INN number INN
10706 odevixibat
Synonyms Click here for help
A-4250 | A4250 | example 5 [US9694018B1] | Unk-D-nTyr-Abu-OH (IUPAC condensed name)
Database Links Click here for help
BindingDB Ligand 77040
CAS Registry No. 501692-44-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL4297588
GtoPdb PubChem SID 434122254
PubChem CID 10153627
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