Details of the Drug

General Information of Drug (ID: DMQSEF6)

Drug Name
1-(1-(thiophen-2-yl)ethylidene)thiosemicarbazide
Synonyms
CHEMBL401925; 1-(2-thienyl)ethanone thiosemicarbazone; AC1NT9MW; ZINC4603414; BDBM50376204; AKOS006242416; AKOS002388583; 1-(2-Thienyl)ethanonethiosemicarbazone; [(Z)-1-thiophen-2-ylethylideneamino]thiourea
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) 199.3
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H9N3S2
IUPAC Name
[(Z)-1-thiophen-2-ylethylideneamino]thiourea
Canonical SMILES
C/C(=N/NC(=S)N)/C1=CC=CS1
InChI
InChI=1S/C7H9N3S2/c1-5(9-10-7(8)11)6-3-2-4-12-6/h2-4H,1H3,(H3,8,10,11)/b9-5-
InChIKey
PJVHAJJEMJNPHN-UITAMQMPSA-N
Cross-matching ID
PubChem CID
5375570
ChEBI ID
CHEMBL401925
TTD ID
D0Q5RG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1-(1-Arylethylidene)thiosemicarbazide derivatives: a new class of tyrosinase inhibitors. Bioorg Med Chem. 2008 Feb 1;16(3):1096-102.