INT-767   Click here for help

GtoPdb Ligand ID: 10198

Synonyms: 6α-ethyl-3α,7α,23-trihydroxy-24-nor-5β-cholan-23-sulfate | INT767
Compound class: Synthetic organic
Comment: INT-767 is a dual farnesoid X receptor (FXR) and G protein-coupled bile acid receptor 1 (TGR5) agonist that is in Intercept Pharmaceuticals' development pipeline [4]. Chemically it is a semisynthetic bile acid derivative and it was synthesised and tested as the sodium salt. Preclinical data indicate INT-767's potential in both preventing and reversing organ damage due to fibrosis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 115.27
Molecular weight 471.28
XLogP 5.29
No. Lipinski's rules broken 1
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Canonical SMILES CCC1C(O)C2C3CCC(C3(C)CCC2C2(C1CC(O)CC2)C)C(CCOS(=O)(=O)[O-])C
Isomeric SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCOS(=O)(=O)[O-])C
InChI InChI=1S/C25H44O6S/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30)/p-1/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
6α-ethyl-3α,7α,23-trihydroxy-24-nor-5β-cholan-23-sulfate | INT767
Database Links Click here for help
Specialist databases
GPCRdb Ligand INT-767
Other databases
ChEMBL Ligand CHEMBL3306873
GtoPdb PubChem SID 381118908
PubChem CID 23642339
Search Google for chemical match using the InChIKey XGIYOABXZNJOHV-APIYUPOTSA-M
Search Google for chemicals with the same backbone XGIYOABXZNJOHV
UniChem Compound Search for chemical match using the InChIKey XGIYOABXZNJOHV-APIYUPOTSA-M
UniChem Connectivity Search for chemical match using the InChIKey XGIYOABXZNJOHV-APIYUPOTSA-M