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
GtoPdb PubChem SID 249565852
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.