tropifexor   Click here for help

GtoPdb Ligand ID: 9725

Synonyms: compound 1 [PMID: 29148806] | LJN452
PDB Ligand
Compound class: Synthetic organic
Comment: Tropifexor (LJN452) is a potent non-bile acid agonist of the ligand-activated nuclear farnesoid X receptor (FXR) [1] that is being developed by Novartis.
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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 9
Topological polar surface area 126.16
Molecular weight 603.15
XLogP 6.82
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)c1cc(F)c2c(c1)sc(n2)N1C2CCC1CC(C2)OCc1c(onc1c1ccccc1OC(F)(F)F)C1CC1
Isomeric SMILES OC(=O)c1cc(F)c2c(c1)sc(n2)N1[C@@H]2CC[C@H]1C[C@H](C2)OCc1c(onc1c1ccccc1OC(F)(F)F)C1CC1
InChI InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1R,3r,5S)-3-({5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
10443 tropifexor
Synonyms Click here for help
compound 1 [PMID: 29148806] | LJN452
Database Links Click here for help
CAS Registry No. 1383816-29-2 (source: WHO INN record)
GtoPdb PubChem SID 354702202
PubChem CID 121418176
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