Details of the Drug

General Information of Drug (ID: DMIDUO9)

Drug Name
(4-nitro-1H-pyrazol-1-yl)(phenyl)methanone
Synonyms
BAS 02052938; AC1LDSCA; N-Benzoylpyrazole deriv., 5; 4-nitropyrazolyl phenyl ketone; CHEMBL244908; 1-benzoyl-4-nitro-1H-pyrazole; ZINC37183; BDBM23703; AKOS000577075; (4-nitropyrazol-1-yl)-phenylmethanone; MCULE-3158742884; ST033219; (4-Nitro-pyrazol-1-yl)-phenyl-methanone; SR-01000312627
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) 217.18
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H7N3O3
IUPAC Name
(4-nitropyrazol-1-yl)-phenylmethanone
Canonical SMILES
C1=CC=C(C=C1)C(=O)N2C=C(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O3/c14-10(8-4-2-1-3-5-8)12-7-9(6-11-12)13(15)16/h1-7H
InChIKey
DLDKTRBBAKTGJH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
674651
ChEBI ID
CHEMBL244908
TTD ID
D06LPR
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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]
Urokinase-type plasminogen activator (PLAU) TTGY7WI UROK_HUMAN Inhibitor [1]
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References

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