compound 31 [PMID: 24915291]   Click here for help

GtoPdb Ligand ID: 8148

Compound class: Synthetic organic
Comment: Compound 31 is a novel 2,5-diaminopyrimidin based analogue repoted as an irreversible inhibitor of Bruton’s tyrosine kinase (Btk) [1]. The selectivity profile of this compound differs from that of ibrutinib, the first irreversible Btk inhibitor discovered.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 125.11
Molecular weight 560.18
XLogP 4.52
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F
Isomeric SMILES C=CC(=O)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F
InChI InChI=1S/C29H23F3N6O3/c1-3-25(39)35-20-8-5-9-21(13-20)38-28-33-15-23(16-34-28)37-27(41)24-14-22(11-10-17(24)2)36-26(40)18-6-4-7-19(12-18)29(30,31)32/h3-16H,1H2,2H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL3290142
GtoPdb PubChem SID 249565828
PubChem CID 71519693
Search Google for chemical match using the InChIKey BTWVWABAWDKQNJ-UHFFFAOYSA-N
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