Details of the Drug

General Information of Drug (ID: DMDYS7Q)

Drug Name
3-(4-hexylthiosemicarbazono)methyl-benzoic acid
Synonyms CHEMBL228317; 3-(4-hexylthiosemicarbazono)methyl-benzoic acid
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) 307.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H21N3O2S
IUPAC Name
3-[(E)-(hexylcarbamothioylhydrazinylidene)methyl]benzoic acid
Canonical SMILES
CCCCCCNC(=S)N/N=C/C1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C15H21N3O2S/c1-2-3-4-5-9-16-15(21)18-17-11-12-7-6-8-13(10-12)14(19)20/h6-8,10-11H,2-5,9H2,1H3,(H,19,20)(H2,16,18,21)/b17-11+
InChIKey
WAIVPXALQIYLJU-GZTJUZNOSA-N
Cross-matching ID
PubChem CID
16748617
TTD ID
D0Y9SI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steryl-sulfatase (STS) TTHM0R1 STS_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
Steryl-sulfatase (STS) DTT STS 1.80E-38 -0.79 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Thiosemicarbazones of formyl benzoic acids as novel potent inhibitors of estrone sulfatase. J Med Chem. 2007 Jul 26;50(15):3661-6.