branebrutinib   Click here for help

GtoPdb Ligand ID: 9869

Synonyms: BMS-986195 | BMS986195 | Example 223 [US20160115126A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Branebrutinib (BMS-986195) 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. Branebrutinib is a clinical lead for the treatment of rheumatoid arthritis, as claimed in Bristol-Myers Squibb's patent US20160115126A1 (Example 223) [1].
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES CC#CC(=O)NC1CCCN(C1)c1c(F)cc(c2c1c(C)c([nH]2)C)C(=O)N
Isomeric SMILES CC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(c2c1c(C)c([nH]2)C)C(=O)N
InChI InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11026 branebrutinib
Synonyms Click here for help
BMS-986195 | BMS986195 | Example 223 [US20160115126A1]
Database Links Click here for help
GtoPdb PubChem SID 363894163
PubChem CID 121293929
Search Google for chemical match using the InChIKey VJPPLCNBDLZIFG-ZDUSSCGKSA-N
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UniChem Compound Search for chemical match using the InChIKey VJPPLCNBDLZIFG-ZDUSSCGKSA-N
UniChem Connectivity Search for chemical match using the InChIKey VJPPLCNBDLZIFG-ZDUSSCGKSA-N