Details of the Drug

General Information of Drug (ID: DM1ZPGY)

Drug Name

N-phenethylquinoxaline-2-carboxamide

Synonyms

N-phenethylquinoxaline-2-carboxamide; CHEMBL245820; N-(2-phenylethyl)quinoxaline-2-carboxamide; N-(2-phenylethyl)-2-quinoxalinecarboxamide; 2-quinoxalinecarboxamide, N-(2-phenylethyl)-; AC1NRYO0; MLS001198127; SCHEMBL7453913; VCRCXANKNYQHIW-UHFFFAOYSA-N; MolPort-002-738-788; HMS2868E05; ZINC4744930; STK783123; BDBM50197271; AKOS001338925; MCULE-6665471272; N~2~-phenethyl-2-quinoxalinecarboxamide; KB-55566; SMR000559426; ST4122831; N-(2-phenylethyl)quinoxalin-2-ylcarboxamide

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

277.32

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H15N3O
IUPAC Name: N-(2-phenylethyl)quinoxaline-2-carboxamide
Canonical SMILES: C1=CC=C(C=C1)CCNC(=O)C2=NC3=CC=CC=C3N=C2
InChI: InChI=1S/C17H15N3O/c21-17(18-11-10-13-6-2-1-3-7-13)16-12-19-14-8-4-5-9-15(14)20-16/h1-9,12H,10-11H2,(H,18,21)
InChIKey: VCRCXANKNYQHIW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5300647
TTD ID: D05KSW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.31E-01	-0.05	-0.2
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.46E-02	0.11	0.74

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Structure-activity relationships of novel non-competitive mGluR1 antagonists: a potential treatment for chronic pain. Bioorg Med Chem Lett. 2007 Jan 15;17(2):486-90.