compound 30 [PMID: 23414845]

Ligand id: 7864

Name: compound 30 [PMID: 23414845]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 75.61
Molecular weight 410.18
XLogP 5.07
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,3-c][2,1]benzothiazin-8-amine
Comments
Compound 30 [7] is a selective inhibitor of the tyrosine kinase PTK2 (aka FAK). It is a type III inhibitor, meaning that it binds to an allosteric site, not to the ATP active site of the kinase.
Database Links
ChEMBL Ligand CHEMBL2333444
GtoPdb PubChem SID 223366194
PubChem CID 70698427
RCSB PDB Ligand 1BR
Search Google for chemical match using the InChIKey AVFJKWOKOZKXRX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AVFJKWOKOZKXRX
Search UniChem for chemical match using the InChIKey AVFJKWOKOZKXRX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AVFJKWOKOZKXRX