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]
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
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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]
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.