PF-03758309

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Synonyms
Status
Molecule Category Free-form
UNII PK459EA5I2
EPA CompTox DTXSID70649389

Structure

InChI Key AYCPARAPKDAOEN-LJQANCHMSA-N
Smiles Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChI
InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30N8OS
Molecular Weight 490.64
AlogP 4.53
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 102.07
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase PAK 4 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 7 - - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKA subfamily
- 13.7-190 - 15-39 -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKB subfamily
- 7-38 - 15-36 -
Other cytosolic protein
- 7 - - -
Unclassified protein
- 7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.79-463 - 15-39 -

Target Conservation

Protein: Serine/threonine-protein kinase PAK 4
Description: Serine/threonine-protein kinase PAK 4
Organism : Homo sapiens
O96013 ENSG00000130669

Cross References

Resources Reference
CAS NUMBER 898044-15-0
ChEBI 93751
ChEMBL CHEMBL3128043
DrugBank DB11775
FDA SRS PK459EA5I2
Guide to Pharmacology 8937
PDB 7KC
PubChem 25227462
SureChEMBL SCHEMBL1369342
ZINC ZINC000043203531
CONTENTS