Details of the Drug

General Information of Drug (ID: DMS1QIJ)

Drug Name

3',4'-dichloroacetophenonethiosemicarbazone

Synonyms

CHEMBL90512; 3',4'-dichloroacetophenonethiosemicarbazone; HMS544L20; MolPort-000-519-093; 18087-41-7; BDBM50114653; AKOS002268894; CCG-244059; ST50170879; [(E)-1-(3,4-dichlorophenyl)ethylideneamino]thiourea; 1-(3,4-DICHLOROPHENYL)ETHANONE THIOSEMICARBAZONE; (1E)-1-(3,4-dichlorophenyl)ethan-1-one thiosemicarbazone

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)

262.16

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H9Cl2N3S
IUPAC Name: [(E)-1-(3,4-dichlorophenyl)ethylideneamino]thiourea
Canonical SMILES: C/C(=N\\NC(=S)N)/C1=CC(=C(C=C1)Cl)Cl
InChI: InChI=1S/C9H9Cl2N3S/c1-5(13-14-9(12)15)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H3,12,14,15)/b13-5+
InChIKey: WLYQLQVFJXFMJD-WLRTZDKTSA-N

Cross-matching ID

PubChem CID: 9583002
TTD ID: D0V8DQ

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	Studies toward the structural optimization of novel thiazolylhydrazone-based potent antitrypanosomal agents. Bioorg Med Chem. 2010 Nov 15;18(22):7826-35.