Details of the Drug

General Information of Drug (ID: DMT4856)

Drug Name

5-(4-bromophenyl)-2-furaldehyde thiosemicarbazone

Synonyms

5-(4-bromophenyl)-2-furaldehyde thiosemicarbazone; AC1LF4XJ; CTK7D4016; AKOS017263438; MCULE-1426418015

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)

324.2

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H10BrN3OS
IUPAC Name: [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea
Canonical SMILES: C1=CC(=CC=C1C2=CC=C(O2)/C=N/NC(=S)N)Br
InChI: InChI=1S/C12H10BrN3OS/c13-9-3-1-8(2-4-9)11-6-5-10(17-11)7-15-16-12(14)18/h1-7H,(H3,14,16,18)/b15-7+
InChIKey: ZCUMFDMDQURMSL-VIZOYTHASA-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.