BMS-509744

Ligand id: 9994

Name: BMS-509744

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 157.41
Molecular weight 623.26
XLogP 4.31
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
Synonyms
BMS 509744 | BMS509744 | compound 3 [PMID:16682193]
Comments
BMS-509744 is an inhibitor of the Tec family tyrosine kinase, interleukin-2-inducible T cell kinase (ITK) [1]. ITK inhibitors are being investigated for potential immunosuppressive and/or anti-inflammatory activities.
Database Links
BindingDB Ligand 50186460
ChEMBL Ligand CHEMBL209148
GtoPdb PubChem SID 374883881
PubChem CID 11467730
Search Google for chemical match using the InChIKey ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZHXNIYGJAOPMSO
Search UniChem for chemical match using the InChIKey ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZHXNIYGJAOPMSO
SynPHARM 85316 (in complex with IL2 inducible T cell kinase)