PH-797804   Click here for help

GtoPdb Ligand ID: 7818

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PH-797804 is a diarylpyridinone inhibitor of p38 mitogen-activated protein (MAP) kinase [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 59.81
Molecular weight 476.05
XLogP 5.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)c1ccc(c(c1)n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C
Isomeric SMILES CNC(=O)c1ccc(c(c1)n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C
InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
InChI Key KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridin-1-yl]-N,4-dimethylbenzamide
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CAS Registry No. 586379-66-0
ChEMBL Ligand CHEMBL1088751
GtoPdb PubChem SID 223366149
PubChem CID 22049997
RCSB PDB Ligand I45
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SynPHARM 80641 (in complex with mitogen-activated protein kinase 14)

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Tocris
PH 797804
Cat. No. 5866