Details of the Drug

General Information of Drug (ID: DMG4LD9)

Drug Name
4-Sulfamoyloxy-benzoic acid cyclooctyl ester
Synonyms CHEMBL155465; 4-Sulfamoyloxy-benzoic acid cyclooctyl ester; BDBM50139114; 4-(Sulfamoyloxy)benzoic acid cyclooctyl 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): 0 Molecular Weight (mw) 327.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H21NO5S
IUPAC Name
cyclooctyl 4-sulfamoyloxybenzoate
Canonical SMILES
C1CCCC(CCC1)OC(=O)C2=CC=C(C=C2)OS(=O)(=O)N
InChI
InChI=1S/C15H21NO5S/c16-22(18,19)21-14-10-8-12(9-11-14)15(17)20-13-6-4-2-1-3-5-7-13/h8-11,13H,1-7H2,(H2,16,18,19)
InChIKey
AGVIMIWKQHZOFR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10065009
TTD ID
D0T5OD

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.