compound 44 [PMID: 19748780]   Click here for help

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].
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL565406
GtoPdb PubChem SID 252827419
PubChem CID 16730275
Search Google for chemical match using the InChIKey PYRKKGOKRMZEIT-UHFFFAOYSA-N
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