BMS-986339   Click here for help

GtoPdb Ligand ID: 12109

Synonyms: BMS986339 | compound 32 [PMID: 35704802]
Compound class: Synthetic organic
Comment: BMS-986339 is an oral, nonbile acid farnesoid X receptor (FXR) agonist that was developed for potential to treat nonalcoholic steatohepatitis via induction of FGF15 in the liver and ileum [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 99.69
Molecular weight 643.3
XLogP 6.6
No. Lipinski's rules broken 1
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Canonical SMILES O=C(N(c1cccc(c1)c1ccc(cc1)C(O)(C)C)CC12CCC(CC1)(CC2)c1noc(n1)C(F)(C)C)[C@@H]1C[C@@](C1)(O)C(F)(F)F
Isomeric SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)c3ccc(cc3)C(C)(C)O)(CC1)CC2
InChI InChI=1S/C35H41F4N3O4/c1-30(2,36)29-40-28(41-46-29)33-15-12-32(13-16-33,14-17-33)21-42(27(43)24-19-34(45,20-24)35(37,38)39)26-7-5-6-23(18-26)22-8-10-25(11-9-22)31(3,4)44/h5-11,18,24,44-45H,12-17,19-21H2,1-4H3/t24-,32?,33?,34+
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Molecular structure representations generated using Open Babel