Details of the Drug

General Information of Drug (ID: DM5XMI9)

Drug Name

4-Methylamino-benzenesulfonamide

Synonyms

4-(Methylamino)Benzenesulfonamide; 4-(methylamino)benzene-1-sulfonamide; 16891-79-5; 4-Methylamino-benzenesulfonamide; CHEMBL174847; AC1Q40XN; SCHEMBL3521509; p-methylaminobenzene sulphonamide; CTK4D3153; DTXSID40562172; FJVAYUUWTJKKNC-UHFFFAOYSA-N; MolPort-004-759-881; Benzenesulfonamide,4-(methylamino)-; ZINC28098746; BDBM50160668; Benzenesulfonamide, 4-(methylamino)-; AKOS009323835; MCULE-7909074599; NE62186; DA-09438; KB-289209; FT-0749810; EN300-58198

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)

186.23

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C7H10N2O2S
IUPAC Name: 4-(methylamino)benzenesulfonamide
Canonical SMILES: CNC1=CC=C(C=C1)S(=O)(=O)N
InChI: InChI=1S/C7H10N2O2S/c1-9-6-2-4-7(5-3-6)12(8,10)11/h2-5,9H,1H3,(H2,8,10,11)
InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 14612854
CAS Number: 16891-79-5
TTD ID: D07AGM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_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 XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Carbonic anhydrase inhibitors. Inhibition of the transmembrane isozyme XII with sulfonamides-a new target for the design of antitumor and antiglauc... Bioorg Med Chem Lett. 2005 Feb 15;15(4):963-9.