DDR1/2 inhibitor 5n

Ligand id: 10105

Name: DDR1/2 inhibitor 5n

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.77
Molecular weight 560.25
XLogP 5.74
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
Comments
The DDR1 and DDR2 receptor tyrosine kinases are new potential targets for anti-inflammatory drug discovery, as they are critical mediators of inflammatory cytokine secretion whose dysregulation is implicated in the progression of various human inflammatory diseases, including fibrosis, arthritis, atherosclerosis and cancer [1-2]. The dual inhibitor compound 5n was designed to investigate the anti-inflammatory potential of coinhibiting these enzymes, and provides a lead scaffold for further optimisation [3].
Database Links
CAS Registry No. 2241813-33-0 (source: PubChem)
GtoPdb PubChem SID 381118815
PubChem CID 134693894
RCSB PDB Ligand FEW
Search Google for chemical match using the InChIKey IUGBGEUCXVKGQK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IUGBGEUCXVKGQK
Search UniChem for chemical match using the InChIKey IUGBGEUCXVKGQK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IUGBGEUCXVKGQK