Details of the Drug

General Information of Drug (ID: DMGQE8D)

Drug Name
3-(4-cyclohexylthiosemicarbazono)methyl-phenol
Synonyms CHEMBL387708; 3-(4-cyclohexylthiosemicarbazono)methyl-phenol; BDBM50216118; (Z)-3-Hydroxybenzaldehyde 4-cyclohexyl thiosemicarbazone
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) 277.39
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H19N3OS
IUPAC Name
1-cyclohexyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
Canonical SMILES
C1CCC(CC1)NC(=S)N/N=C/C2=CC(=CC=C2)O
InChI
InChI=1S/C14H19N3OS/c18-13-8-4-5-11(9-13)10-15-17-14(19)16-12-6-2-1-3-7-12/h4-5,8-10,12,18H,1-3,6-7H2,(H2,16,17,19)/b15-10+
InChIKey
GVMJJZTZCKCYTK-XNTDXEJSSA-N
Cross-matching ID
PubChem CID
9729029
TTD ID
D06IMK

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.