PH-797804

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Synonyms
Status
Molecule Category Free-form
UNII GEL7GRJ3R6
EPA CompTox DTXSID70207342

Structure

InChI Key KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Smiles CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19BrF2N2O3
Molecular Weight 477.31
AlogP 4.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 60.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase p38 alpha inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 1.05-247 2.5 2.9-40 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.05-85 2.5 - -
Rattus norvegicus
- - - - 38-95

Target Conservation

Protein: MAP kinase p38 alpha
Description: Mitogen-activated protein kinase 14
Organism : Homo sapiens
Q16539 ENSG00000112062

Cross References

Resources Reference
ChEBI 82715
ChEMBL CHEMBL1088751
DrugBank DB07941
FDA SRS GEL7GRJ3R6
Guide to Pharmacology 7818
PDB I45
SureChEMBL SCHEMBL2015676
ZINC ZINC000013980453
CONTENTS