Details of the Drug

General Information of Drug (ID: DMWAKFM)

Drug Name

2-(trifluoromethyl)benzaldehyde thiosemicarbazone

Synonyms

3-Bromobenzaldehyde thiosemicarbazone; CHEMBL91844; (E)-2-(3-bromobenzylidene)hydrazinecarbothioamide; 1346145-39-8; [(E)-(3-bromophenyl)methylideneamino]thiourea; AC1OR2L9; MLS000679007; SCHEMBL8443935; MolPort-000-665-235; MolPort-000-517-617; FGGWIXJNLRDBPW-VZUCSPMQSA-N; MolPort-020-322-421; HMS1608D07; STK409371; SBB015558; ITH000389; BDBM50114665; AKOS002349799; AKOS000304365; 3-Bromobenzaldehyde thiosemicarbazone #; FCH4917890; FCH3689419; SMR000323398; BBV-39869959; [(E)-(3-bromophenyl)methyleneamino]thiourea; ST50169421

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)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

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

Cross-matching ID

PubChem CID: 5561401
TTD ID: D07LMK

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.