Details of the Drug

General Information of Drug (ID: DMZUM95)

Drug Name

4-{4-[(aminosulfonyl)oxy]benzoyl}phenyl sulfamate

Synonyms

CHEMBL67175; 4-{4-[(aminosulfonyl)oxy]benzoyl}phenyl sulfamate; SCHEMBL2501164

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#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: [4-(4-sulfamoyloxybenzoyl)phenyl] sulfamate
Canonical SMILES: C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)OS(=O)(=O)N)OS(=O)(=O)N
InChI: InChI=1S/C13H12N2O7S2/c14-23(17,18)21-11-5-1-9(2-6-11)13(16)10-3-7-12(8-4-10)22-24(15,19)20/h1-8H,(H2,14,17,18)(H2,15,19,20)
InChIKey: NKZRLSJYBCVOGN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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References

1	Chiral aromatase and dual aromatase-steroid sulfatase inhibitors from the letrozole template: synthesis, absolute configuration, and in vitro activ... J Med Chem. 2008 Jul 24;51(14):4226-38.