Details of the Drug

General Information of Drug (ID: DMC7HKA)

Drug Name

4-Benzenesulfonylamino-benzenesulfonamide

Synonyms

4-Benzenesulfonylamino-benzenesulfonamide; CHEMBL23796; 4461-11-4; N4-(benzenesulfonyl)sulfanilamide; 4-(benzenesulfonamido)benzenesulfonamide; AC1LGK72; BDBM16658; aromatic sulfonamide compound 23; CTK1D2369; DTXSID20356379; MolPort-001-887-057; ZINC340351; AKOS001088105; 1-N-benzenebenzene-1,4-disulfonamide; MCULE-1421025287; 4-[(Phenylsulfonyl)amino]benzenesulfonamide; Benzenesulfonamide, N-[4-(aminosulfonyl)phenyl]-

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)

312.4

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H12N2O4S2
IUPAC Name: 4-(benzenesulfonamido)benzenesulfonamide
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)N
InChI: InChI=1S/C12H12N2O4S2/c13-19(15,16)11-8-6-10(7-9-11)14-20(17,18)12-4-2-1-3-5-12/h1-9,14H,(H2,13,15,16)
InChIKey: FOOYRJIJNYBGIF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 822774
CAS Number: 4461-11-4
TTD ID: D0YD9F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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
Carbonic anhydrase XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
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	Carbonic anhydrase inhibitors: inhibition of the tumor-associated isozymes IX and XII with a library of aromatic and heteroaromatic sulfonamides. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4862-6.