PD 169316   Click here for help

GtoPdb Ligand ID: 6016

Synonyms: PD-169316 | PD169316
Compound class: Synthetic organic
Comment: PD 169316 is a selective inhibitor of p38 MAPK
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 84.71
Molecular weight 360.1
XLogP 4.93
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[N+](=O)[O-]
Isomeric SMILES Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[N+](=O)[O-]
InChI InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)
Bioactivity Comments
An IC50 of 89nM for inhibition of p38 MAP kinase is reported by ChEMBL, with data having been extracted from Fedorov et al [2], although identification of species of origin and isozyme have proved elusive.