S136492

Ligand id: 8620

Name: S136492

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 29.1
Molecular weight 247.1
XLogP 3.49
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(6E)-6-[(2E)-2-(1H-quinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
Synonyms
Cpd 3 (PMID 24990314)
Database Links
PubChem CID 5943893
Search Google for chemical match using the InChIKey YWORVGQOCNQBFI-VDQVFBMKSA-N
Search Google for chemicals with the same backbone YWORVGQOCNQBFI
Search UniChem for chemical match using the InChIKey YWORVGQOCNQBFI-VDQVFBMKSA-N
Search UniChem for chemicals with the same backbone YWORVGQOCNQBFI
Comments
ECE-2 inhibitor. Unlike ECE-1, this protease has a restricted neuroendocrine distribution, an acidic pH optimum and may regulate neuropeptide levels [1]. Note there are a number of tautomeric forms in PubChem that vary in the double bond renderings. Note the publication that introduces the name S136492 [2] does not make the structure explicit but refers to the earlier paper [1].