squarunkin A   

GtoPdb Ligand ID: 9966

Synonyms: compound 3j [PMID: 28471079]
Compound class: Synthetic organic
Comment: 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.
2D Structure
Click here for structure editor
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
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)N1CCC(CC1)NC1=C(C(=O)C1=O)NCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
Isomeric SMILES CCOC(=O)N1CCC(CC1)NC1=C(C(=O)C1=O)NCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI InChI=1S/C25H32F3N5O4/c1-2-37-24(36)33-9-6-18(7-10-33)30-21-20(22(34)23(21)35)29-8-11-31-12-14-32(15-13-31)19-5-3-4-17(16-19)25(26,27)28/h3-5,16,18,29-30H,2,6-15H2,1H3
InChI Key ZKITWOVRRSBKFG-UHFFFAOYSA-N
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]
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