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]
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
UNII
I8266RI90M
DrugBank ID
DB17299
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]
Molecular Interaction Atlas (MIA) 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 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) 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.