compound 30 [PMID: 15953724]

Ligand id: 8812

Name: compound 30 [PMID: 15953724]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 42.23
Molecular weight 539.2
XLogP 11.11
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
Database Links
ChEMBL Ligand CHEMBL180650
PubChem CID 11526708
RCSB PDB Ligand 4DV
Search Google for chemical match using the InChIKey IYCJVTFMIQICDJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IYCJVTFMIQICDJ
Search UniChem for chemical match using the InChIKey IYCJVTFMIQICDJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IYCJVTFMIQICDJ
SynPHARM 82842 (in complex with mPGES1)
Comments
Compound 30 was designed as an inhibitor of inducible microsomal prostaglandin E2 synthase (mPGES1; PTGES) [1].