Details of the Drug

General Information of Drug (ID: DMW75IF)

Drug Name
2-(2-methylquinolin-4-ylamino)-N-phenylacetamide
Synonyms CHEMBL594511; 2-(2-methylquinolin-4-ylamino)-N-phenylacetamide
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) 291.3
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H17N3O
IUPAC Name
2-[(2-methylquinolin-4-yl)amino]-N-phenylacetamide
Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1)NCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C18H17N3O/c1-13-11-17(15-9-5-6-10-16(15)20-13)19-12-18(22)21-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)
InChIKey
HRXVDSHQRNNGBO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44596230
TTD ID
D0P2LE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [1]
Opioid receptor mu (MOP) TTKWM86 OPRM_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
Opioid receptor kappa (OPRK1) DTT OPRK1 9.17E-01 0.04 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and characterizations of novel quinoline derivatives having mixed ligand activities at the kappa and mu receptors: Potential therapeutic ... Bioorg Med Chem. 2009 Aug 15;17(16):5782-90.