compound 44 [PMID: 19748780]

Ligand id: 8761

Name: compound 44 [PMID: 19748780]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 105.72
Molecular weight 518.21
XLogP 6.51
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[6-(2-cyclopropylethoxy)-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile
Database Links
ChEMBL Ligand CHEMBL565406
PubChem CID 16730275
Search Google for chemical match using the InChIKey PYRKKGOKRMZEIT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PYRKKGOKRMZEIT
Search UniChem for chemical match using the InChIKey PYRKKGOKRMZEIT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PYRKKGOKRMZEIT
Comments
Compound 44 is one of the lead discovery compounds reported as potent inhibitors of prostaglandin E synthase (mPGES1, PTGES) [1].