Details of the Drug

General Information of Drug (ID: DMWH2NT)

• Drug Name: 4-Sulfamoyloxy-benzoic acid butyl ester
• Synonyms: 4-Sulfamoyloxy-benzoic acid butyl ester; CHEMBL76374; BDBM50116810; 4-(Sulfamoyloxy)benzoic acid butyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 273.31
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C11H15NO5S
  IUPAC Name: butyl 4-sulfamoyloxybenzoate
  Canonical SMILES: CCCCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)N
  InChI: InChI=1S/C11H15NO5S/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)17-18(12,14)15/h4-7H,2-3,8H2,1H3,(H2,12,14,15)
  InChIKey: DTGVRFABWYOAMJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10880277
  TTD ID: D0P6IO

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 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

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.