compound 3f [Festa et al., 2019]   Click here for help

GtoPdb Ligand ID: 10187

Compound class: Synthetic organic
Comment: Compound 3f is a non-steroidal, selective farnesoid X receptor (FXR) antagonist with a novel 3,5-disubstituted oxadiazole chemotype [1]. It is proposed as a promising lead that is suitable to further the investigation of the therapeutic value of FXR antagonists in the treatment of cholestasis and related metabolic disorders. Antagonist binding to FXR renders the receptor unable to recruit the coactivators it requires for transcriptional activation, and results instead in transcriptional silencing of FXR target genes. 3f exhibits no agonistic activity toward FXR.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 50.95
Molecular weight 279.14
XLogP 3.47
No. Lipinski's rules broken 0
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Canonical SMILES N1CCC(CC1)c1onc(n1)c1ccc2c(c1)cccc2
Isomeric SMILES N1CCC(CC1)c1onc(n1)c1ccc2c(c1)cccc2
InChI InChI=1S/C17H17N3O/c1-2-4-14-11-15(6-5-12(14)3-1)16-19-17(21-20-16)13-7-9-18-10-8-13/h1-6,11,13,18H,7-10H2
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 381118897
PubChem CID 62715191
Search Google for chemical match using the InChIKey PPCNFLPYHQIYHP-UHFFFAOYSA-N
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