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
Database Links
ChEMBL Ligand CHEMBL2333444
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
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.