Details of the Drug

General Information of Drug (ID: DMBPL3J)

Drug Name
(4-nitro-1H-pyrazol-1-yl)(o-tolyl)methanone
Synonyms
BAS 02052986; AC1LDSC0; N-Benzoylpyrazole deriv., 20; CHEMBL244072; ZINC37170; BDBM23712; MolPort-001-971-782; AKOS000577347; 2-methylphenyl 4-nitropyrazolyl ketone; MCULE-4726161589; ST033205; (4-Nitro-pyrazol-1-yl)-o-tolyl-methanone; (2-methylphenyl)-(4-nitropyrazol-1-yl)methanone
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) 231.21
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H9N3O3
IUPAC Name
(2-methylphenyl)-(4-nitropyrazol-1-yl)methanone
Canonical SMILES
CC1=CC=CC=C1C(=O)N2C=C(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O3/c1-8-4-2-3-5-10(8)11(15)13-7-9(6-12-13)14(16)17/h2-7H,1H3
InChIKey
ORXYMBYYSLQOLK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
674641
ChEBI ID
CHEMBL244072
TTD ID
D00WFQ
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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.