compound 15 [PMID: 25411721]

Ligand id: 9078

Name: compound 15 [PMID: 25411721]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 48.99
Molecular weight 387.17
XLogP 5.3
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-(4-fluoro-2-methylphenyl)-3-methyl-N-[(2-methyl-1H-indol-4-yl)methyl]pyridine-4-carboxamide
Synonyms
example 252 [WO2007110237]
Database Links
GtoPdb PubChem SID 315661163
PubChem CID 60166172
Search Google for chemical match using the InChIKey FMASTMURQSHELY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FMASTMURQSHELY
Search UniChem for chemical match using the InChIKey FMASTMURQSHELY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FMASTMURQSHELY
Comments
Compound 15 is an agonist of the bile acid receptor 1 (GPBAR1), which has been used experimentally to show that GPBAR1 plays a regulatory role in inflammation [2]. This is example 252 claimed in patent WO2007110237 [1].