PF-00562271

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: K5BX8ZA7UF

Structure
InChI Key MZDKLVOWGIOKTN-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Focal adhesion kinase 1 inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - 12000 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 1-2 - - -
Transcription factor
- - 88000 - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 91370
ChEMBL CHEMBL1084546
EPA CompTox DTXSID10471000
FDA SRS K5BX8ZA7UF
Guide to Pharmacology 9381
PDB YAM
PubChem 16118986
SureChEMBL SCHEMBL1206959
ZINC ZINC000034638188
CONTENTS