Details of the Drug

General Information of Drug (ID: DM4MAZ1)

Drug Name
(4-chloro-1H-pyrazol-1-yl)(o-tolyl)methanone
Synonyms
Pyrazole, 4-chloro-1-(2-methylbenzoyl)-; Cambridge id 5909430; TimTec1_002284; N-Benzoylpyrazole deriv., 21; AC1LB684; CHEMBL396796; ZINC37175; BDBM23713; CTK6H3704; LBFRMVGIANQWAQ-UHFFFAOYSA-N; MolPort-002-174-898; HMS1540H18; STK023958; AKOS000576907; MCULE-4587218544; 4-chloropyrazolyl 2-methylphenyl ketone; ST033210; 4-Chloro-1-(2-methylbenzoyl)-1H-pyrazole; 4-Chloro-1-(2-methylbenzoyl)-1H-pyrazole #; SR-01000524613; (4-chloropyrazol-1-yl)-(2-methylphenyl)methanone; SR-01000524613-1
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) 220.65
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
C11H9ClN2O
IUPAC Name
(4-chloropyrazol-1-yl)-(2-methylphenyl)methanone
Canonical SMILES
CC1=CC=CC=C1C(=O)N2C=C(C=N2)Cl
InChI
InChI=1S/C11H9ClN2O/c1-8-4-2-3-5-10(8)11(15)14-7-9(12)6-13-14/h2-7H,1H3
InChIKey
LBFRMVGIANQWAQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
577102
TTD ID
D0I1AC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutrophil elastase (NE) TTPLTSQ ELNE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neutrophil elastase (NE) DTT ELANE 2.35E-01 -0.55 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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.