compound 44 [PMID: 19748780]   

GtoPdb Ligand ID: 8761

Compound class: Synthetic organic
Comment: Compound 44 is one of the lead discovery compounds reported as potent inhibitors of prostaglandin E synthase (mPGES1, PTGES) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 105.72
Molecular weight 518.21
XLogP 7.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cc(F)cc(c1c1nc2c([nH]1)c1ccc(cc1c1c2ccc(c1)OCCC1CC1)CC(O)(C)C)C#N
Isomeric SMILES N#Cc1cc(F)cc(c1c1nc2c([nH]1)c1ccc(cc1c1c2ccc(c1)OCCC1CC1)CC(O)(C)C)C#N
InChI InChI=1S/C32H27FN4O2/c1-32(2,38)15-19-5-7-24-26(11-19)27-14-23(39-10-9-18-3-4-18)6-8-25(27)30-29(24)36-31(37-30)28-20(16-34)12-22(33)13-21(28)17-35/h5-8,11-14,18,38H,3-4,9-10,15H2,1-2H3,(H,36,37)
InChI Key PYRKKGOKRMZEIT-UHFFFAOYSA-N
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
GtoPdb PubChem SID 252827419
PubChem CID 16730275
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