Details of the Drug

General Information of Drug (ID: DMUH9PF)

• Drug Name: 3-{3-[(aminosulfonyl)oxy]benzoyl}phenyl sulfamate
• Synonyms: CHEMBL65204; 3-{3-[(aminosulfonyl)oxy]benzoyl}phenyl sulfamate

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); 372.4
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C13H12N2O7S2
  IUPAC Name: [3-(3-sulfamoyloxybenzoyl)phenyl] sulfamate
  Canonical SMILES: C1=CC(=CC(=C1)OS(=O)(=O)N)C(=O)C2=CC(=CC=C2)OS(=O)(=O)N
  InChI: InChI=1S/C13H12N2O7S2/c14-23(17,18)21-11-5-1-3-9(7-11)13(16)10-4-2-6-12(8-10)22-24(15,19)20/h1-8H,(H2,14,17,18)(H2,15,19,20)
  InChIKey: YKEGOWCJKMPGLE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44306774
  TTD ID: D04HNO

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] 4,4'-Benzophenone-O,O'-disulfamate: a potent inhibitor of steroid sulfatase. Bioorg Med Chem Lett. 2002 Aug 19;12(16):2093-5.