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]
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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
CAS Number: 6292-74-6
TTD ID: D0UL6C

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.