PF-03715455

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Synonyms
Status
Molecule Category Free-form
UNII 0TJ631J0KP
EPA CompTox DTXSID70147214

Structure

InChI Key VGEXRDWWPSGZDH-UHFFFAOYSA-N
Smiles CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1
InChI
InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H34ClN7O3S2
Molecular Weight 700.29
AlogP 7.8
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 129.6
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 48.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase p38 alpha inhibitor INHIBITOR PubMed Other
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
- 23 0.001 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- 6 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 890 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 46
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.88-890 0.001 - 46
Rattus norvegicus
- - - - 50

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL1938400
DrugBank DB12138
FDA SRS 0TJ631J0KP
Guide to Pharmacology 8179
PDB YIS
PubChem 11714580
SureChEMBL SCHEMBL981777
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