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
TTD ID
D09NBP

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.