maralixibat   Click here for help

GtoPdb Ligand ID: 11708

Synonyms: compound 74 [PMID: 16134951] | Livmarli® | lopixibat (deleted INN) | LUM 001 | LUM-001 | LUM001
Approved drug
maralixibat is an approved drug (FDA (2021))
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 to treat cholestatic pruritus.
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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
Approved drug? Yes (FDA (2021))
International Nonproprietary Names Click here for help
INN number INN
10073 maralixibat chloride
Synonyms Click here for help
compound 74 [PMID: 16134951] | Livmarli® | 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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UniChem Compound Search for chemical match using the InChIKey STPKWKPURVSAJF-LJEWAXOPSA-N
UniChem Connectivity Search for chemical match using the InChIKey STPKWKPURVSAJF-LJEWAXOPSA-N