Details of the Drug

General Information of Drug (ID: DMT9FZD)

Drug Name

(3-nitro-1H-pyrazol-1-yl)(p-tolyl)methanone

Synonyms

(4-methylphenyl)(3-nitro-1H-pyrazol-1-yl)methanone; AC1LF99H; N-Benzoylpyrazole deriv., 18; CHEMBL244939; ZINC78678; BDBM23710; A2012/0084499; MolPort-002-705-255; STK760276; AKOS001746005; 4-methylphenyl 3-nitropyrazolyl ketone; MCULE-9242110239; ST073763; (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone; SR-01000524341; 1-[(4-methylphenyl)carbonyl]-3-nitro-1H-pyrazole

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)

231.21

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H9N3O3
IUPAC Name: (4-methylphenyl)-(3-nitropyrazol-1-yl)methanone
Canonical SMILES: CC1=CC=C(C=C1)C(=O)N2C=CC(=N2)[N+](=O)[O-]
InChI: InChI=1S/C11H9N3O3/c1-8-2-4-9(5-3-8)11(15)13-7-6-10(12-13)14(16)17/h2-7H,1H3
InChIKey: PQRIEIACDJITID-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 699665
TTD ID: D08OCS

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]
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.