Details of the Drug

General Information of Drug (ID: DMU10CY)

Drug Name
1-(phenyl(p-tolyl)methylene)thiosemicarbazide
Synonyms CHEMBL402465; 1-(phenyl(p-tolyl)methylene)thiosemicarbazide
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) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H15N3S
IUPAC Name
[(E)-[(4-methylphenyl)-phenylmethylidene]amino]thiourea
Canonical SMILES
CC1=CC=C(C=C1)/C(=N/NC(=S)N)/C2=CC=CC=C2
InChI
InChI=1S/C15H15N3S/c1-11-7-9-13(10-8-11)14(17-18-15(16)19)12-5-3-2-4-6-12/h2-10H,1H3,(H3,16,18,19)/b17-14+
InChIKey
DZOZYORQEZEOCT-SAPNQHFASA-N
Cross-matching ID
PubChem CID
15722900
ChEBI ID
CHEMBL402465
TTD ID
D03JYN
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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 Discovery of trypanocidal thiosemicarbazone inhibitors of rhodesain and TbcatB. Bioorg Med Chem Lett. 2008 May 1;18(9):2883-5.