BMS986165

Ligand id: 9698

Name: BMS986165

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 114.88
Molecular weight 579.27
XLogP 3.59
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[[5-chloro-2-[[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
Synonyms
BMS-986165 | CEP-37440 [1] | compound 27b [PMID: 27527804]
Database Links
GtoPdb PubChem SID 348353657
PubChem CID 71721648
Search Google for chemical match using the InChIKey BCSHRERPHLTPEE-NRFANRHFSA-N
Search Google for chemicals with the same backbone BCSHRERPHLTPEE
Search UniChem for chemical match using the InChIKey BCSHRERPHLTPEE-NRFANRHFSA-N
Search UniChem for chemicals with the same backbone BCSHRERPHLTPEE
Comments
BMS986165 was originally identified as a selective dual FAK (PTK2)/ALK inhibitor (CEP-37440) [1], and has since been identified as a negative allosteric modulator selective for TYK2 with potent anti-inflammatory action in preclinical models of SLE and IBD (meeting abstract reports only to date, no peer reviewed publication available e.g. this 2016 abstract from Gillooly et al. BMS-986165 Is a Highly Potent and Selective Allosteric Inhibitor of Tyk2.......). This abstract reports a Ki of 0.02 nM for BMS986165 binding to the pseudokinase domain of TYK2.