maralixibat   Click here for help

GtoPdb Ligand ID: 11708

Synonyms: compound 74 [PMID: 16134951] | lopixibat (deleted INN) | LUM 001 | LUM-001 | LUM001
Compound class: Synthetic organic
Comment: This is the parent molecule of maralixibat chloride as described in the INN. Maralixibat (LUM001) is a clinical stage, orally administered ileal bile acid transporter (IBAT; SLC10A2) inhibitor [1]. It was developed for therapeutic potential in cholestatic liver disease.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 78.46
Molecular weight 674.4
XLogP 6.93
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCc1ccc(cc1)C[N+]13CCN(CC1)CC3)cc(cc2)N(C)C
Isomeric SMILES CCCCC1(CS(=O)(=O)c2c(cc(cc2)N(C)C)[C@H]([C@H]1O)c1ccc(cc1)OCc1ccc(cc1)C[N+]12CCN(CC1)CC2)CCCC
InChI InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1
InChI Key STPKWKPURVSAJF-LJEWAXOPSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
10073 maralixibat chloride
Synonyms Click here for help
compound 74 [PMID: 16134951] | lopixibat (deleted INN) | LUM 001 | LUM-001 | LUM001
Database Links Click here for help
BindingDB Ligand 50140282
ChEMBL Ligand CHEMBL363392
GtoPdb PubChem SID 442878734
PubChem CID 9831643
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