compound 7 [PMID: 22464456]

Ligand id: 8172

Name: compound 7 [PMID: 22464456]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 92.94
Molecular weight 375.12
XLogP 4.71
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[(2Z)-2-[5-(difluoromethyl)-1,2-dihydrothieno[3,2-c]pyrazol-3-ylidene]indol-6-yl]pentan-3-ol
Synonyms
thienopyrazolylindole inhibitor 477
Database Links
BindingDB Ligand 50381096
ChEMBL Ligand CHEMBL2017556
PubChem CID 56951864
RCSB PDB Ligand 477
Search Google for chemical match using the InChIKey CQZZZUNOWZUNNG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CQZZZUNOWZUNNG
Search UniChem for chemical match using the InChIKey CQZZZUNOWZUNNG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CQZZZUNOWZUNNG
SynPHARM 81635 (in complex with IL2 inducible T-cell kinase)
Comments
Compound 7 is reported as a potent inhibitor of IL2-inducible T-cell kinase (ITK) activity [1]. This compound was designed using a combination of structure-based design and medicinal chemistry.