nidufexor   Click here for help

GtoPdb Ligand ID: 10655

Synonyms: compound 1 [PMID: 31940200] | LMB-763 | LMB763
Compound class: Synthetic organic
Comment: Nidufexor (LMB763) is an orally bioavailable non-bile acid agonist of the ligand-activated nuclear farnesoid X receptor (FXR) that is being developed by Novartis for the treatment of nonalcoholic steatohepatitis (NASH) [1]. FXR agonists reduce steatosis, hepatocellular inflammation, hepatic injury and fibrosis.
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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 7
Topological polar surface area 84.66
Molecular weight 487.13
XLogP 5.35
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccc2c(c1)c1n(C)nc(c1CO2)C(=O)N(Cc1ccc(cc1)C(=O)O)Cc1ccccc1
Isomeric SMILES Clc1ccc2c(c1)c1n(C)nc(c1CO2)C(=O)N(Cc1ccc(cc1)C(=O)O)Cc1ccccc1
InChI InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)
1. Chianelli D, Rucker PV, Roland J, Tully DC, Nelson J, Liu X, Bursulaya B, Hernandez ED, Wu J, Prashad M et al.. (2020)
Nidufexor (LMB763), a Novel FXR Modulator for the Treatment of Nonalcoholic Steatohepatitis.
J Med Chem, 63 (8): 3868-3880. [PMID:31940200]