Details of the Drug

General Information of Drug (ID: DMZG7TH)

Drug Name
[(3-Bromophenyl)-p-tolyl-ketone]thiosemicarbazone
Synonyms CHEMBL590497; [(3-Bromophenyl)-p-tolyl-ketone]thiosemicarbazone
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) 348.3
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H14BrN3S
IUPAC Name
[(E)-[(3-bromophenyl)-(4-methylphenyl)methylidene]amino]thiourea
Canonical SMILES
CC1=CC=C(C=C1)/C(=N\\NC(=S)N)/C2=CC(=CC=C2)Br
InChI
InChI=1S/C15H14BrN3S/c1-10-5-7-11(8-6-10)14(18-19-15(17)20)12-3-2-4-13(16)9-12/h2-9H,1H3,(H3,17,19,20)/b18-14+
InChIKey
IOXFIFMULNCUSH-NBVRZTHBSA-N
Cross-matching ID
PubChem CID
46232967
TTD ID
D0B2JC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [1]
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, synthesis, and biological evaluation of potent thiosemicarbazone based cathepsin L inhibitors. Bioorg Med Chem Lett. 2010 Feb 15;20(4):1415-9.