Details of the Drug

General Information of Drug (ID: DMNVDLI)

Drug Name

(3,4-dichlorophenyl)(1H-pyrazol-1-yl)methanone

Synonyms

AC1LDSBN; BAS 02052919; (3,4-dichlorophenyl)(1H-pyrazol-1-yl)methanone; N-Benzoylpyrazole deriv., 8; CHEMBL244917; ZINC37156; BDBM23706; MolPort-001-906-669; 3,4-dichlorophenyl pyrazolyl ketone; STK044137; AKOS000577014; MCULE-6190861509; ST033189; (3,4-dichlorophenyl)-pyrazol-1-ylmethanone; (3,4-Dichloro-phenyl)-pyrazol-1-yl-methanone; 1-[(3,4-dichlorophenyl)carbonyl]-1H-pyrazole; SR-01000521426; SR-01000521426-1

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)

241.07

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C10H6Cl2N2O
IUPAC Name: (3,4-dichlorophenyl)-pyrazol-1-ylmethanone
Canonical SMILES: C1=CN(N=C1)C(=O)C2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C10H6Cl2N2O/c11-8-3-2-7(6-9(8)12)10(15)14-5-1-4-13-14/h1-6H
InChIKey: PPOZMMBGUFTQOQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 674628
TTD ID: D0X1OY

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.