BMS-509744   

GtoPdb Ligand ID: 9994

Synonyms: BMS 509744 | BMS509744 | compound 3 [PMID:16682193]
Compound class: Synthetic organic
Comment: 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.
2D Structure
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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 3.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(C)c(cc1C(=O)N1CCN(CC1)C(=O)C)Sc1cnc(s1)NC(=O)c1ccc(cc1)CNC(C(C)(C)C)C
Isomeric SMILES COc1cc(C)c(cc1C(=O)N1CCN(CC1)C(=O)C)Sc1cnc(s1)NC(=O)c1ccc(cc1)CNC(C(C)(C)C)C
InChI InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
InChI Key ZHXNIYGJAOPMSO-UHFFFAOYSA-N
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]
Database Links
BindingDB Ligand 50186460
ChEMBL Ligand CHEMBL209148
GtoPdb PubChem SID 374883881
PubChem CID 11467730
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SynPHARM 85316 (in complex with IL2 inducible T cell kinase)

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Tocris
BMS 509744
Cat. No. 5009