Details of the Drug

General Information of Drug (ID: DM4WXD2)

Drug Name
[2-Phenylacetophenone]thiosemicarbazone
Synonyms CHEMBL1269810; [2-Phenylacetophenone]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) 269.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H15N3S
IUPAC Name
[(E)-1,2-diphenylethylideneamino]thiourea
Canonical SMILES
C1=CC=C(C=C1)C/C(=N\\NC(=S)N)/C2=CC=CC=C2
InChI
InChI=1S/C15H15N3S/c16-15(19)18-17-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H3,16,18,19)/b17-14+
InChIKey
WHRFFXUXTGIZOH-SAPNQHFASA-N
Cross-matching ID
PubChem CID
52945875
TTD ID
D0LL1F

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.