Details of the Drug

General Information of Drug (ID: DME5WLD)

• Drug Name: 2-pyrazinone derivative 3
• Synonyms: PMID26118988-Compound-30
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 473.8
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C22H15ClF3N5O2
  IUPAC Name: 6-[2-(4-chlorophenyl)pyrazol-3-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=CC=NN3C4=CC=C(C=C4)Cl
  InChI: InChI=1S/C22H15ClF3N5O2/c1-12-18(17-9-10-28-31(17)15-7-5-14(23)6-8-15)29-19(20(27)32)21(33)30(12)16-4-2-3-13(11-16)22(24,25)26/h2-11H,1H3,(H2,27,32)
  InChIKey: CESXSDAPOCNYPG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 59564942
  TTD ID: D0R2TH

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.