Details of the Drug

General Information of Drug (ID: DM4Z7TU)

Drug Name
4-Sulfamoyloxy-benzoic acid nonyl ester
Synonyms 4-Sulfamoyloxy-benzoic acid nonyl ester; CHEMBL80330; BDBM50116813; 4-(Sulfamoyloxy)benzoic acid nonyl ester
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): 2 Molecular Weight (mw) 343.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H25NO5S
IUPAC Name
nonyl 4-sulfamoyloxybenzoate
Canonical SMILES
CCCCCCCCCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)N
InChI
InChI=1S/C16H25NO5S/c1-2-3-4-5-6-7-8-13-21-16(18)14-9-11-15(12-10-14)22-23(17,19)20/h9-12H,2-8,13H2,1H3,(H2,17,19,20)
InChIKey
MIEAOZZHVJFVJY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10914878
TTD ID
D06SMY

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 Inhibition of estrone sulfatase (ES) by alkyl and cycloalkyl ester derivatives of 4-[(aminosulfonyl)oxy] benzoic acid. Bioorg Med Chem Lett. 2004 Feb 9;14(3):605-9.