compound 39 [PMID: 23623673]   

GtoPdb Ligand ID: 8875

Compound class: Synthetic organic
Comment: Compound 39 is reported as a selective inhibitor of microsomal prostaglandin E2 synthase-1 (mPGES1; PTGES) [1]. The compound was screened against other prostaglandin/leukotriene synthetic enzymes to assess selectivity.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 61.54
Molecular weight 389.07
XLogP 6.57
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Fc1cccc(c1c1nc2c([nH]1)c(=O)[nH]c1c2ccc(c1)c1ccccc1)Cl
Isomeric SMILES Fc1cccc(c1c1nc2c([nH]1)c(=O)[nH]c1c2ccc(c1)c1ccccc1)Cl
InChI InChI=1S/C22H13ClFN3O/c23-15-7-4-8-16(24)18(15)21-26-19-14-10-9-13(12-5-2-1-3-6-12)11-17(14)25-22(28)20(19)27-21/h1-11H,(H,25,28)(H,26,27)
InChI Key VTGCIWWYBFGGNJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(2-chloro-6-fluorophenyl)-7-phenyl-3,5-dihydroimidazo[4,5-c]quinolin-4-one
Database Links
ChEMBL Ligand CHEMBL2387503
GtoPdb PubChem SID 252827532
PubChem CID 56589615
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