Details of the Drug

General Information of Drug (ID: DM784AU)

Drug Name
Bis(3-bromophenyl)(4-hydroxy)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) 429.1
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H11Br2N3OS
IUPAC Name
[(Z)-[(3-bromo-4-hydroxyphenyl)-(3-bromophenyl)methylidene]amino]thiourea
Canonical SMILES
C1=CC(=CC(=C1)Br)/C(=N/NC(=S)N)/C2=CC(=C(C=C2)O)Br
InChI
InChI=1S/C14H11Br2N3OS/c15-10-3-1-2-8(6-10)13(18-19-14(17)21)9-4-5-12(20)11(16)7-9/h1-7,20H,(H3,17,19,21)/b18-13-
InChIKey
UIMSYLGHIQKPJZ-AQTBWJFISA-N
Cross-matching ID
PubChem CID
136002679
ChEBI ID
CHEMBL1272311
TTD ID
D04DFX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 Functionalized benzophenone, thiophene, pyridine, and fluorene thiosemicarbazone derivatives as inhibitors of cathepsin L. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6610-5.