Details of the Drug

General Information of Drug (ID: DM31OSD)

Drug Name

(4-bromo-1H-pyrazol-1-yl)(p-tolyl)methanone

Synonyms

AC1LDSCF; N-Benzoylpyrazole deriv., 7; CHEMBL244909; ZINC37188; BDBM23705; MolPort-002-174-815; AKOS000576906; 4-bromopyrazolyl 4-methylphenyl ketone; MCULE-8194486011; ST033225; AB00100488-01; (4-bromopyrazol-1-yl)-(4-methylphenyl)methanone; SR-01000521427; SR-01000521427-1

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)

265.11

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H9BrN2O
IUPAC Name: (4-bromopyrazol-1-yl)-(4-methylphenyl)methanone
Canonical SMILES: CC1=CC=C(C=C1)C(=O)N2C=C(C=N2)Br
InChI: InChI=1S/C11H9BrN2O/c1-8-2-4-9(5-3-8)11(15)14-7-10(12)6-13-14/h2-7H,1H3
InChIKey: ZIILQHVFVJLRAB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 674656
TTD ID: D05ZIP

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.