S136492   Click here for help

GtoPdb Ligand ID: 8620

Synonyms: Cpd 3 (PMID 24990314)
Compound class: Synthetic organic
Comment: 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].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 17.07
Molecular weight 247.1
XLogP 3.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1C=CC=CC1=CC=c1ccc2c([nH]1)cccc2
Isomeric SMILES O=C1C=CC=C/C/1=C\C=c\1/ccc2c([nH]1)cccc2
InChI InChI=1S/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,18H/b14-10+,15-12+
InChI Key YWORVGQOCNQBFI-VDQVFBMKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6E)-6-[(2E)-2-(1H-quinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
Synonyms Click here for help
Cpd 3 (PMID 24990314)
Database Links Click here for help
GtoPdb PubChem SID 252166821
PubChem CID 5943893
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