Details of the Drug

General Information of Drug (ID: DM2YVA1)

Drug Name

3-(trifluoromethyl)benzaldehyde thiosemicarbazone

Synonyms

CHEMBL90688; 3-(trifluoromethyl)benzaldehyde thiosemicarbazone; (2E)-2-[3-(trifluoromethyl)benzylidene]hydrazinecarbothioamide; 264148-89-2; MolPort-002-925-405; HMS1669J15; STK179777; BDBM50114639; AKOS005411111; CCG-254652; MS-7103

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)

247.24

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C9H8F3N3S
IUPAC Name: [(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)/C=N/NC(=S)N
InChI: InChI=1S/C9H8F3N3S/c10-9(11,12)7-3-1-2-6(4-7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)/b14-5+
InChIKey: GDIMOASDCOFPTD-LHHJGKSTSA-N

Cross-matching ID

PubChem CID: 9580972
TTD ID: D0N2QX

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.