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
TTD ID
D04DFX

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.