compound 31 [PMID: 24915291]

Ligand id: 8148

Name: compound 31 [PMID: 24915291]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 125.11
Molecular weight 560.18
XLogP 6.56
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-methyl-N-(2-{[3-(prop-2-enamido)phenyl]amino}pyrimidin-5-yl)-5-[3-(trifluoromethyl)benzamido]benzamide
Comments
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.
Database Links
ChEMBL Ligand CHEMBL3290142
GtoPdb PubChem SID 249565828
PubChem CID 71519693
Search Google for chemical match using the InChIKey BTWVWABAWDKQNJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BTWVWABAWDKQNJ
Search UniChem for chemical match using the InChIKey BTWVWABAWDKQNJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BTWVWABAWDKQNJ