BMS-509744   Click here for help

GtoPdb Ligand ID: 9994

Synonyms: BMS 509744 | BMS509744 | compound 3 [PMID:16682193]
Immunopharmacology Ligand
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.
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 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
Click here for help
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)
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel