Details of the Drug

General Information of Drug (ID: DMPVI9W)

Drug Name

3,5-dichlorobenzaldehyde thiosemicarbazone

Synonyms

3,5-Dichlorobenzaldehyde thiosemicarbazone; CHEMBL421363; NSC109597; AC1NSHS0; ZINC33848878; BDBM50114607; AKOS014545904; NSC-109597

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)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C8H7Cl2N3S
IUPAC Name: [(E)-(3,5-dichlorophenyl)methylideneamino]thiourea
Canonical SMILES: C1=C(C=C(C=C1Cl)Cl)/C=N/NC(=S)N
InChI: InChI=1S/C8H7Cl2N3S/c9-6-1-5(2-7(10)3-6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4+
InChIKey: OTKIBPHYGDDNDE-UUILKARUSA-N

Cross-matching ID

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)

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.