Details of the Drug

General Information of Drug (ID: DMUSPIC)

Drug Name
3,4-dichlorobenzaldehyde thiosemicarbazone
Synonyms
3,4-Dichlorobenzaldehyde thiosemicarbazone; CHEMBL415311; 6292-74-6; 2-(3,4-dichlorobenzylidene)hydrazine-1-carbothioamide; NSC9937; AC1OR2L6; HMS556D17; DTXSID30428879; OMVGKAWQTXZISA-UUILKARUSA-N; MolPort-002-909-527; NSC-9937; BDBM50114648; ZINC20164022; AKOS008939634; CCG-247690; KB-279883
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) 248.13
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C8H7Cl2N3S
IUPAC Name
[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea
Canonical SMILES
C1=CC(=C(C=C1/C=N/NC(=S)N)Cl)Cl
InChI
InChI=1S/C8H7Cl2N3S/c9-6-2-1-5(3-7(6)10)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+
InChIKey
OMVGKAWQTXZISA-UUILKARUSA-N
Cross-matching ID
PubChem CID
7695053
ChEBI ID
CHEMBL415311
CAS Number
6292-74-6
TTD ID
D0UL6C
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Trypanosoma Cruzipain (Trypano CYSP) TTEAID7 CYSP_TRYCR Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and structure-activity relationship study of potent trypanocidal thio semicarbazone inhibitors of the trypanosomal cysteine protease cruz... J Med Chem. 2002 Jun 20;45(13):2695-707.