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]
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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
TTD ID: D06LPR

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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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