compound 3 [PMID: 28603634]

Ligand id: 9628

Name: compound 3 [PMID: 28603634]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 99.52
Molecular weight 390.16
XLogP 4.26
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
Database Links
GtoPdb PubChem SID 340590258
PubChem CID 91810751
Search Google for chemical match using the InChIKey WRBLOVAXQYYLFM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WRBLOVAXQYYLFM
Search UniChem for chemical match using the InChIKey WRBLOVAXQYYLFM-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WRBLOVAXQYYLFM
Comments
EP4 antagonists from Eli Lilly are being investigated as analgesic and antiÔÇÉinflammatory molecules [2]. This one is example 22 in patent US20160251306 [1], which has 43 analogues but reports only 2 IC50s.