compound III [PMID: 24045148]   Click here for help

GtoPdb Ligand ID: 9709

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound III is an inhibitor of human and rat prostaglandin E synthase (PTGES, a.k.a. microsomal PGE synthase-1 or mPGES-1) [1]. It is example 9 in patent WO2011023812, which claims >300 proposed mPGES-1 inhibitor structures [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 50.16
Molecular weight 382.27
XLogP 5.16
No. Lipinski's rules broken 1
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Canonical SMILES O=C(C1CCN(CC1)c1nc2c(n1C(C)C)cc(c(c2)C)C)NC1CCCC1
Isomeric SMILES O=C(C1CCN(CC1)c1nc2c(n1C(C)C)cc(c(c2)C)C)NC1CCCC1
InChI InChI=1S/C23H34N4O/c1-15(2)27-21-14-17(4)16(3)13-20(21)25-23(27)26-11-9-18(10-12-26)22(28)24-19-7-5-6-8-19/h13-15,18-19H,5-12H2,1-4H3,(H,24,28)
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Compound class Synthetic organic
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CAS Registry No. 1268709-57-4 (source: PubChem)
ChEMBL Ligand CHEMBL3770411
GtoPdb PubChem SID 348353668
PubChem CID 67033699
Search Google for chemical match using the InChIKey FPPVJOTXZIRXTF-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey FPPVJOTXZIRXTF-UHFFFAOYSA-N

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Cat. No. 5957