compound 7 [PMID: 22464456]   Click here for help

GtoPdb Ligand ID: 8172

Synonyms: thienopyrazolylindole inhibitor 477
PDB Ligand
Compound class: Synthetic organic
Comment: 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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 92.94
Molecular weight 375.12
XLogP 4.33
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCC(c1ccc2c(c1)[nH]c(c2)c1n[nH]c2c1sc(c2)C(F)F)(CC)O
Isomeric SMILES CCC(c1ccc2c(c1)[nH]c(c2)c1n[nH]c2c1sc(c2)C(F)F)(CC)O
InChI InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
thienopyrazolylindole inhibitor 477
Database Links Click here for help
BindingDB Ligand 50381096
ChEMBL Ligand CHEMBL2017556
GtoPdb PubChem SID 249565852
PubChem CID 135566612
RCSB PDB Ligand 477
Search Google for chemical match using the InChIKey CQZZZUNOWZUNNG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CQZZZUNOWZUNNG
SynPHARM 81635 (in complex with IL2 inducible T-cell kinase)
UniChem Compound Search for chemical match using the InChIKey CQZZZUNOWZUNNG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CQZZZUNOWZUNNG-UHFFFAOYSA-N