Details of the Drug

General Information of Drug (ID: DMD4Z6H)

• Drug Name: (3-nitro-1H-pyrazol-1-yl)(phenyl)methanone
• Synonyms: (3-nitro-1H-pyrazol-1-yl)(phenyl)methanone; AC1LDSPA; 3-nitropyrazolyl phenyl ketone; N-Benzoylpyrazole deriv., 19; CHEMBL244940; 1-benzoyl-3-nitro-1H-pyrazole; BDBM23711; ZINC79624; MolPort-002-705-611; STK760577; AKOS001756309; (3-nitropyrazol-1-yl)-phenylmethanone; MCULE-2233615430; ST073764; SR-01000524822; SR-01000524822-1

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 217.18
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C10H7N3O3
  IUPAC Name: (3-nitropyrazol-1-yl)-phenylmethanone
  Canonical SMILES: C1=CC=C(C=C1)C(=O)N2C=CC(=N2)[N+](=O)[O-]
  InChI: InChI=1S/C10H7N3O3/c14-10(8-4-2-1-3-5-8)12-7-6-9(11-12)13(15)16/h1-7H
  InChIKey: MIWUBRDWBKJULS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 700133
  TTD ID: D08WQJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[1]
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[1]
Plasma kallikrein (KLKB1)	TTMF8H9	KLKB1_HUMAN	Inhibitor	[1]

References

• [1] N-benzoylpyrazoles are novel small-molecule inhibitors of human neutrophil elastase. J Med Chem. 2007 Oct 4;50(20):4928-38.