squarunkin A

Ligand id: 9966

Name: squarunkin A

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 94.22
Molecular weight 523.24
XLogP 3.79
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
ethyl 4-({3,4-dioxo-2-[(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)amino]cyclobut-1-en-1-yl}amino)piperidine-1-carboxylate
Synonyms
compound 3j [PMID: 28471079]
Comments
Squarunkin A is a small molecule inhibitor of the interaction of N-terminally myristoylated Src kinase with the lipid binding chaperone protein UNC119 [1]. Squarunkin A modulates Src kinases using a molecular mechanism that is distinct from classical kinase inhibitors which directly target enzymatic activity.
Database Links
GtoPdb PubChem SID 374883853
Search Google for chemical match using the InChIKey ZKITWOVRRSBKFG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZKITWOVRRSBKFG
Search UniChem for chemical match using the InChIKey ZKITWOVRRSBKFG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZKITWOVRRSBKFG