Details of the Drug

General Information of Drug (ID: DMPEKTO)

Drug Name

P-toluenesulfonamide

Synonyms

4-Methylbenzenesulfonamide; P-TOLUENESULFONAMIDE; 70-55-3; 4-Toluenesulfonamide; Tosylamide; p-Tosylamide; Toluene-4-sulfonamide; p-Tolylsulfonamide; Benzenesulfonamide, 4-methyl-; Tolylsulfonamide; p-Toluenesulfamide; 4-methylbenzene-1-sulfonamide; p-Methylbenzenesulfonamide; p-Toluenesulfonylamide; Toluene-p-sulphonamide; para-Toluenesulfonamide; 4-Toluenesulfanamide; Toluene-4-sulphonamide; UNII-I8266RI90M; 4-Toluenesulfonic acid, amide; HSDB 5203; NSC 9908; EINECS 200-741-1; CHEMBL574; BRN 0472689; 4-Toluenesulfonic acid amide

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)

171.22

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C7H9NO2S
IUPAC Name: 4-methylbenzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N
InChI: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6269
ChEBI ID: CHEBI:34435
CAS Number: 70-55-3
TTD ID: D0ZC3W

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 II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[2]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase VI (CA-VI)	TTCFSPE	CAH6_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[3]

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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 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. 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.
3	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.