BGB-3111

Ligand id: 9591

Name: BGB-3111

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 116.47
Molecular weight 431.2
XLogP 3.53
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
Database Links
GtoPdb PubChem SID 340590222
PubChem CID 75204377
Search Google for chemical match using the InChIKey WTLRSSATGYETCG-QGZVFWFLSA-N
Search Google for chemicals with the same backbone WTLRSSATGYETCG
Search UniChem for chemical match using the InChIKey WTLRSSATGYETCG-QGZVFWFLSA-N
Search UniChem for chemicals with the same backbone WTLRSSATGYETCG
Comments
BGB-3111 is a potent, specific and irreversible inhibitor of Bruton's tyrosine kinase (BTK). It would appear to be one of the structures claimed in Beigene patent US20150005277 [2], and may be the compound designated as I-2 therein (the R stereoisomer), which has a slightly higher potency vs. BTK than the S stereoisomer. However, this structure remains preliminary until full disclosure in peer reviewed literature.