compound 76 [PMID: 28657314]

Ligand id: 9609

Name: compound 76 [PMID: 28657314]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 16
Topological polar surface area 131.72
Molecular weight 576.25
XLogP 6.85
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
ethyl 3-[8-({4-methyl-5-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)octanamido]benzoate
Database Links
GtoPdb PubChem SID 340590239
Search Google for chemical match using the InChIKey GWNFQAKCJYEJEW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GWNFQAKCJYEJEW
Search UniChem for chemical match using the InChIKey GWNFQAKCJYEJEW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GWNFQAKCJYEJEW
Comments
This is the most potent compound developed via a pharmacophore and docking-based virtual screening campaign aimed at the discovery of small molecule inhibitors of the IL-15/IL-15R interaction [2]. Specifically, the investigators were searching for compounds that inhibit IL-15 binding to the IL-2Rβ subunit which together with the γ subunit, forms the signal transducing component of the IL-15R complex. Although the compound was found to be non-selective for IL-15 over IL-2, as a first in vitro SAR study it provides crucial information on the key binding interactions of IL-15 with its IL-2Rβ binding site, that will be useful for futher compound optimisation.