Details of the Drug

General Information of Drug (ID: DME0TNA)

Drug Name
3-Amino-benzenesulfonamide
Synonyms
3-AMINOBENZENESULFONAMIDE; 98-18-0; Metanilamide; m-Aminobenzenesulfonamide; Benzenesulfonamide, 3-amino-; m-Sulfamoylaniline; 3-Aminobenzene-1-Sulfonamide; Benzenesulfonamide, m-amino-; m-Aminobenzenesulphonamide; Metaniilamide; 3-Aminosulfonylaniline; 3-Amino-benzenesulfonamide; NSC 7542; EINECS 202-646-0; BRN 0511851; CHEMBL6852; JPVKCHIPRSQDKL-UHFFFAOYSA-N; MFCD00035781; 3-Sulfanilamide; m-sulfamylaniline; NSC7542; 3-sulfamoyl-aniline; 3-sulfamoyl-phenylamine; 3-aminobenzensulfonamide; AC1Q6UKN; AC1L1OMG
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) 172.21
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H8N2O2S
IUPAC Name
3-aminobenzenesulfonamide
Canonical SMILES
C1=CC(=CC(=C1)S(=O)(=O)N)N
InChI
InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
InChIKey
JPVKCHIPRSQDKL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7377
CAS Number
98-18-0
TTD ID
D0J2AE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [2]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [3]
Carbonic anhydrase IV (CA-IV) TTZHA0O CAH4_HUMAN Inhibitor [3]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_HUMAN Inhibitor [1]
Carbonic anhydrase XIV (CA-XIV) TTEYTKG CAH14_HUMAN Inhibitor [1]
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 IV (CA-IV) DTT CA4 1.58E-77 -2.02 -1.77
Carbonic anhydrase XII (CA-XII) DTT CA12 3.29E-21 1.27 1.02
Carbonic anhydrase XIV (CA-XIV) DTT CA14 5.79E-07 -0.09 -0.16
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 Carbonic anhydrase inhibitors: inhibition of the transmembrane isozyme XIV with sulfonamides. Bioorg Med Chem Lett. 2005 Sep 1;15(17):3828-33.
2 Carbonic anhydrase inhibitors. Inhibition of the prokariotic beta and gamma-class enzymes from Archaea with sulfonamides. Bioorg Med Chem Lett. 2004 Dec 20;14(24):6001-6.
3 Carbonic anhydrase inhibitors. Inhibition of the membrane-bound human and bovine isozymes IV with sulfonamides. Bioorg Med Chem Lett. 2005 Feb 15;15(4):1149-54.