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]
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]
Molecular Interaction Atlas (MIA) 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) 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.