Details of the Drug

General Information of Drug (ID: DMHF01G)

Drug Name
(3-Bromobenzoylpyridine)thiosemicarbazone
Synonyms (3-Bromobenzoylpyridine)thiosemicarbazone; CHEMBL1269715
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) 335.22
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H11BrN4S
IUPAC Name
[(Z)-[(3-bromophenyl)-pyridin-3-ylmethylidene]amino]thiourea
Canonical SMILES
C1=CC(=CC(=C1)Br)/C(=N/NC(=S)N)/C2=CN=CC=C2
InChI
InChI=1S/C13H11BrN4S/c14-11-5-1-3-9(7-11)12(17-18-13(15)19)10-4-2-6-16-8-10/h1-8H,(H3,15,18,19)/b17-12-
InChIKey
DPTPEKAUCAAQNG-ATVHPVEESA-N
Cross-matching ID
PubChem CID
52940642
ChEBI ID
CHEMBL1269715
TTD ID
D09NBP
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 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.