Details of the Drug

General Information of Drug (ID: DMJZNX6)

Drug Name

4-amino-N-(4-sulfamoylbenzyl)benzenesulfonamide

Synonyms

CHEMBL266026; 4-[[(4-aminophenyl)sulfonylamino]methyl]benzenesulfonamide; AC1NA7ER; SCHEMBL3789773; BDBM10871; ZINC6392199; aromatic/heteroaromatic sulfonamide 16; AKOS024362676; MCULE-5136189306; ST50993685; N-(4-Sulfamoylbenzyl)-4-aminobenzenesulfonamide; 4-amino-N-[(4-sulfamoylphenyl)methyl]benzene-1-sulfonamide; 4-({[(4-aminophenyl)sulfonyl]amino}methyl)benzenesulfonamide; Benzenesulfonamide, 4-amino-N-[[4-(aminosulfonyl)phenyl]methyl]-

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)

341.4

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C13H15N3O4S2
IUPAC Name: 4-[[(4-aminophenyl)sulfonylamino]methyl]benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1CNS(=O)(=O)C2=CC=C(C=C2)N)S(=O)(=O)N
InChI: InChI=1S/C13H15N3O4S2/c14-11-3-7-13(8-4-11)22(19,20)16-9-10-1-5-12(6-2-10)21(15,17)18/h1-8,16H,9,14H2,(H2,15,17,18)
InChIKey: HHCXOFYGBAPOJR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4422372
TTD ID: D0X6IE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[2]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[3]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase VI (CA-VI)	TTCFSPE	CAH6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Carbonic anhydrase I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
Carbonic anhydrase VI (CA-VI)	DTT	CA6	3.64E-10	-0.17	-0.37
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Cloning, expression, post-translational modifications and inhibition studies on the latest mammalian carbonic anhydrase isoform, CA XV. J Med Chem. 2009 Feb 12;52(3):646-54.
2	Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides. Bioorg Med Chem. 2009 Jul 15;17(14):5054-8.
3	Carbonic anhydrase inhibitors. Characterization and inhibition studies of the most active beta-carbonic anhydrase from Mycobacterium tuberculosis, ... Bioorg Med Chem Lett. 2009 Dec 1;19(23):6649-54.