CGI560   Click here for help

GtoPdb Ligand ID: 9264

Synonyms: CGI-560
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CGI560 is a potent, reversible Bruton's tyrosine kinase (BTK) inhibitor, that was tested preclinically for potential clinical utility in inflammatory diseases and B cell malignancies. Structure depicted in [1]. Hit-to-lead chemistry based on CGI560's structure resulted in the discovery of CGI1746, with improved potency and selectivity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 71.32
Molecular weight 461.22
XLogP 7.58
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1ccc(cc1)C(C)(C)C)Nc1cccc(c1)c1nc(Nc2ccccc2)c2n(c1)ccn2
Isomeric SMILES O=C(c1ccc(cc1)C(C)(C)C)Nc1cccc(c1)c1nc(Nc2ccccc2)c2n(c1)ccn2
InChI InChI=1S/C29H27N5O/c1-29(2,3)22-14-12-20(13-15-22)28(35)32-24-11-7-8-21(18-24)25-19-34-17-16-30-27(34)26(33-25)31-23-9-5-4-6-10-23/h4-19H,1-3H3,(H,31,33)(H,32,35)
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Molecular structure representations generated using Open Babel