compound 36 [PMID: 21958547]

Ligand id: 9391

Name: compound 36 [PMID: 21958547]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.76
Molecular weight 438.25
XLogP 3.42
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Database Links
GtoPdb PubChem SID 328083493
PubChem CID 124037381
Search Google for chemical match using the InChIKey KJDBCEWMSRFWQY-JXMROGBWSA-N
Search Google for chemicals with the same backbone KJDBCEWMSRFWQY
Search UniChem for chemical match using the InChIKey KJDBCEWMSRFWQY-JXMROGBWSA-N
Search UniChem for chemicals with the same backbone KJDBCEWMSRFWQY
Comments
Compound 36 is a selective and irreversible small molecule inhibitor of Bruton's tyrosine kinase (BTK) [1]. The compound is being studied for potential to treat rheumatoid arthritis, having been assessed as effective in preclinical models of the disease.