Details of the Drug

General Information of Drug (ID: DMN6HE3)

Drug Name

S136492

Synonyms

(E)-2-(2-(quinolin-2-yl)vinyl)phenol; CHEMBL127545; 2-[(E)-2-(quinolin-2-yl)ethenyl]phenol; 143816-42-6; Quininib; 2-(2-(quinolin-2-yl)vinyl)phenol; (6E)-6-[(2E)-2-(1H-quinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one; AC1OATYA; AC1NW9KR; Cambridge id 5719593; AC1NZV89; AC1Q791J; Quininib, > SCHEMBL10325190; CHEBI:133170; MolPort-001-824-964; MolPort-000-712-889; ZINC3882963; STL044348; BDBM50001270; 2-(2-Quinolin-2-yl-vinyl)-phenol; AKOS015955311; AKOS005697868; 2-[(E)-2-(quinolin-2-yl)vinyl]phenol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

247.29

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H13NO
IUPAC Name: 2-[(E)-2-quinolin-2-ylethenyl]phenol
Canonical SMILES: C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3O
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/h1-12,19H/b12-10+
InChIKey: NXNDEWNGCMCWMA-ZRDIBKRKSA-N

Cross-matching ID

PubChem CID: 135411330
ChEBI ID: CHEBI:133170
TTD ID: D0P4KL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin-converting enzyme 2 (ECE2)	TT5U914	ECE2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Endothelin-converting enzyme 2 differentially regulates opioid receptor activity. Br J Pharmacol. 2015 Jan;172(2):704-19.
2	Homology modeling and site-directed mutagenesis to identify selective inhibitors of endothelin-converting enzyme-2. J Med Chem. 2008 Jun 26;51(12):3378-87.