Details of the Drug

General Information of Drug (ID: DMTG6X9)

• Drug Name: 2-pyrazinone derivative 7
• Synonyms: PMID26118988-Compound-34
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 494.5
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C25H21F3N6O2
  IUPAC Name: 6-[3-(4-cyanophenyl)-5,5-dimethyl-4H-imidazol-2-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
  Canonical SMILES: CC1=C(N=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)N)C3=NC(CN3C4=CC=C(C=C4)C#N)(C)C
  InChI: InChI=1S/C25H21F3N6O2/c1-14-19(22-32-24(2,3)13-33(22)17-9-7-15(12-29)8-10-17)31-20(21(30)35)23(36)34(14)18-6-4-5-16(11-18)25(26,27)28/h4-11H,13H2,1-3H3,(H2,30,35)
  InChIKey: CMHWRRKHSAWOMT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25263589
  TTD ID: D0EE5S

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.