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]
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
ChEBI ID
CHEMBL244909
TTD ID
D05ZIP
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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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References

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