BMS-986195

Ligand id: 9869

Name: BMS-986195

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 91.22
Molecular weight 370.18
XLogP 3.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
Synonyms
BMS986195 | branebrutinib (proposed INN) | Example 223 [US20160115126A1]
Comments
BMS-986195 (branebrutinib) is a potent, covalent, irreversible inhibitor of the TEC family non-receptor tyrosine kinase, Bruton's tyrosine kinase (BTK) [2]. BTK is essential in antigen-dependent B-cell signaling and function, and is a therapeutic target for oncology and rheumatic diseases. BMS-986195 is a clinical lead for the treatment of rheumatoid arthritis, as claimed in Bristol-Myers Squibb's patent US20160115126A1 (Example 223) [1].
Branebrutinib appears to be a 'pseudo' INN, that uses the -tinib INN stem for tyrosine kinase inhibitors, but has not (yet) been submitted to the World Health Organisation for ratification.
Database Links
GtoPdb PubChem SID 363894163
PubChem CID 121293929
Search Google for chemical match using the InChIKey VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Search Google for chemicals with the same backbone VJPPLCNBDLZIFG
Search UniChem for chemical match using the InChIKey VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Search UniChem for chemicals with the same backbone VJPPLCNBDLZIFG