Details of the Drug

General Information of Drug (ID: DMHIEBN)

• Drug Name: 2-pyrazinone derivative 6
• Synonyms: PMID26118988-Compound-33
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 461.5
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C26H19N7O2
  IUPAC Name: 4-(3-cyanophenyl)-6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-cyclopropyl-5-methyl-3-oxopyrazine-2-carboxamide
  Canonical SMILES: CC1=C(N=C(C(=O)N1C2=CC=CC(=C2)C#N)C(=O)NC3CC3)C4=CC=NN4C5=CC=C(C=C5)C#N
  InChI: InChI=1S/C26H19N7O2/c1-16-23(22-11-12-29-33(22)20-9-5-17(14-27)6-10-20)31-24(25(34)30-19-7-8-19)26(35)32(16)21-4-2-3-18(13-21)15-28/h2-6,9-13,19H,7-8H2,1H3,(H,30,34)
  InChIKey: GJIYKCWSHGJDFQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 59564943
  TTD ID: D0M3EA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neutrophil elastase (NE)	DTT	ELANE	9.42E-01	0.02	0.07
Neutrophil elastase (NE)	DTT	ELANE	1.43E-02	0.05	0.2

References

• [1] Neutrophil elastase inhibitors: a patent review and potential applications for inflammatory lung diseases (2010 - 2014).Expert Opin Ther Pat. 2015;25(10):1145-58.