Details of the Drug

General Information of Drug (ID: DMC8L4J)

Drug Name
N-isopentyl-5,6-dip-tolylpyrazine-2-carboxamide
Synonyms CHEMBL246478; N-isopentyl-5,6-dip-tolylpyrazine-2-carboxamide
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): 1 Molecular Weight (mw) 373.5
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H27N3O
IUPAC Name
N-(3-methylbutyl)-5,6-bis(4-methylphenyl)pyrazine-2-carboxamide
Canonical SMILES
CC1=CC=C(C=C1)C2=NC=C(N=C2C3=CC=C(C=C3)C)C(=O)NCCC(C)C
InChI
InChI=1S/C24H27N3O/c1-16(2)13-14-25-24(28)21-15-26-22(19-9-5-17(3)6-10-19)23(27-21)20-11-7-18(4)8-12-20/h5-12,15-16H,13-14H2,1-4H3,(H,25,28)
InChIKey
DGPFCWKIBMZBAP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44440709
TTD ID
D06YQD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_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
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of pyrazine carboxamide CB1 antagonists: the introduction of a hydroxyl group improves the pharmaceutical properties and in vivo efficacy... Bioorg Med Chem Lett. 2007 Jul 15;17(14):3978-82.