BMS-986318   Click here for help

GtoPdb Ligand ID: 11728

Synonyms: BMS986318 | compound 1 [PMID: 34531950]
Compound class: Synthetic organic
Comment: BMS-986318 is a nonbile acid farnesoid X receptor (FXR) agonist that was developed as a potential therapeutic for nonalcoholic steatohepatitis [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 1
Rotatable bonds 6
Topological polar surface area 92.35
Molecular weight 614.11
XLogP 4.7
No. Lipinski's rules broken 0
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Canonical SMILES Clc1cncc(c1c1noc(c1C1=CC2(C1)CCN(CC2)c1ccc2c(c1)c(cc(n2)C(=O)O)C(F)(F)F)C1CC1)Cl
Isomeric SMILES C1(CC1)c1c(c(no1)c1c(cncc1Cl)Cl)C1=CC2(C1)CCN(CC2)c1cc2c(cc(nc2cc1)C(=O)O)C(F)(F)F
InChI InChI=1S/C30H23Cl2F3N4O3/c31-20-13-36-14-21(32)25(20)26-24(27(42-38-26)15-1-2-15)16-11-29(12-16)5-7-39(8-6-29)17-3-4-22-18(9-17)19(30(33,34)35)10-23(37-22)28(40)41/h3-4,9-11,13-15H,1-2,5-8,12H2,(H,40,41)
1. Carpenter J, Wu G, Wang Y, Cook EM, Wang T, Sitkoff D, Rossi KA, Mosure K, Zhuo X, Cao GG et al.. (2021)
Discovery of BMS-986318, a Potent Nonbile Acid FXR Agonist for the Treatment of Nonalcoholic Steatohepatitis.
ACS Med Chem Lett, 12 (9): 1413-1420. [PMID:34531950]