DEFACTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 53O87HA2QU

Structure

InChI Key FWLMVFUGMHIOAA-UHFFFAOYSA-N
Smiles CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChI
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21F3N8O3S
Molecular Weight 510.5
AlogP 2.4
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 142.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Focal adhesion kinase 1 inhibitor INHIBITOR PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 0.6-87.41 - - 89
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 28.21-129.01 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 28.21-129.01 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 26.58-57.83 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 273.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.6-273.2 - - 89

Target Conservation

Protein: Focal adhesion kinase 1
Description: Focal adhesion kinase 1
Organism : Homo sapiens
Q05397 ENSG00000169398
Protein: Protein tyrosine kinase 2 beta
Description: Protein-tyrosine kinase 2-beta
Organism : Homo sapiens
Q14289 ENSG00000120899

Cross References

Resources Reference
ChEMBL CHEMBL3137331
DrugBank DB12282
FDA SRS 53O87HA2QU
Guide to Pharmacology 7910
PDB 7KD
PubChem 25117126
SureChEMBL SCHEMBL1627234
ZINC ZINC000103297739
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