PF-00562271

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Synonyms
Status
Molecule Category Free-form
UNII K5BX8ZA7UF
EPA CompTox DTXSID10471000

Structure

InChI Key MZDKLVOWGIOKTN-UHFFFAOYSA-N
Smiles CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChI
InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20F3N7O3S
Molecular Weight 507.5
AlogP 3.14
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 129.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Focal adhesion kinase 1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 91.2
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 843
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 42.7
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 90.5
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 47.2
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 1-14 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-13 - - 42.7-843

Target Conservation

Protein: Focal adhesion kinase 1
Description: Focal adhesion kinase 1
Organism : Homo sapiens
Q05397 ENSG00000169398

Cross References

Resources Reference
ChEBI 91370
ChEMBL CHEMBL1084546
FDA SRS K5BX8ZA7UF
Guide to Pharmacology 9381
PDB YAM
PubChem 16118986
SureChEMBL SCHEMBL1206959
ZINC ZINC000034638188
CONTENTS