Details of the Drug

General Information of Drug (ID: DM4X6I9)

Drug Name
2-(Benzylamino)-6-(3-acetamidophenyl)pyrazine
Synonyms CHEMBL199800; 2-(Benzylamino)-6-(3-acetamidophenyl)pyrazine
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) 318.4
Topological Polar Surface Area (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H18N4O
IUPAC Name
N-[3-[6-(benzylamino)pyrazin-2-yl]phenyl]acetamide
Canonical SMILES
CC(=O)NC1=CC=CC(=C1)C2=CN=CC(=N2)NCC3=CC=CC=C3
InChI
InChI=1S/C19H18N4O/c1-14(24)22-17-9-5-8-16(10-17)18-12-20-13-19(23-18)21-11-15-6-3-2-4-7-15/h2-10,12-13H,11H2,1H3,(H,21,23)(H,22,24)
InChIKey
APNYMHFAZCCZRG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11631107
TTD ID
D0OR5S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B-Raf messenger RNA (BRAF mRNA) TT0EOB8 BRAF_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
B-Raf messenger RNA (BRAF mRNA) DTT BRAF 1.56E-01 -0.23 -0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel inhibitors of B-RAF based on a disubstituted pyrazine scaffold. Generation of a nanomolar lead. J Med Chem. 2006 Jan 12;49(1):407-16.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1943).
3 Clinical pipeline report, company report or official report of Roche.
4 Comprehensive analysis of kinase inhibitor selectivity. Nat Biotechnol. 2011 Oct 30;29(11):1046-51.
5 The identification of potent and selective imidazole-based inhibitors of B-Raf kinase. Bioorg Med Chem Lett. 2006 Jan 15;16(2):378-81.
6 The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
7 US patent application no. 5,981,731, Antisense oligonucleotide modulation of B-raf gene expression.