Details of the Drug

General Information of Drug (ID: DMI15LJ)

Drug Name
1-(3-Methylbutylidene)thiosemicarbazide
Synonyms CHEMBL467890; isobutyraldehyde-thiosemicarbazone; 1-(3-Methylbutylidene)thiosemicarbazide; AC1NYENJ; ZINC5452593; BDBM50268195; AKOS032954865
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) 145.23
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C5H11N3S
IUPAC Name
[(Z)-2-methylpropylideneamino]thiourea
Canonical SMILES
CC(C)/C=N\\NC(=S)N
InChI
InChI=1S/C5H11N3S/c1-4(2)3-7-8-5(6)9/h3-4H,1-2H3,(H3,6,8,9)/b7-3-
InChIKey
ISGCVMPYARLSFM-CLTKARDFSA-N
Cross-matching ID
PubChem CID
5828118
TTD ID
D0F1XE

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 A class of potent tyrosinase inhibitors: alkylidenethiosemicarbazide compounds. Eur J Med Chem. 2009 Apr;44(4):1773-8.