Details of the Drug

General Information of Drug (ID: DMEK6WX)

Drug Name
4-(2-AMINOETHYL)BENZENESULFONAMIDE
Synonyms
4-(2-Aminoethyl)benzenesulfonamide; 35303-76-5; 4-(2-aminoethyl)benzene-1-sulfonamide; 4-(2-Aminoethyl)benzene sulfonamide; 4-(2-Amino-ethyl)-benzenesulfonamide; Benzenesulfonamide, 4-(2-aminoethyl)-; 4-(2-Aminoethyl)benzenesulphonamide; CHEMBL7087; 4-aminoethylbenzenesulfonamide; 2-(4-sulfamoylphenyl)ethylamine; 4-(2-Aminoethyl)benzesulfonamide; FXNSVEQMUYPYJS-UHFFFAOYSA-N; 4-(2-Aminoethyl) Benzenesulfonamide; MFCD00010301; 4-(2-aminoethyl)-benzenesulfonamide hydrochloride; EINECS 252-501-0
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) 200.26
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H12N2O2S
IUPAC Name
4-(2-aminoethyl)benzenesulfonamide
Canonical SMILES
C1=CC(=CC=C1CCN)S(=O)(=O)N
InChI
InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
InChIKey
FXNSVEQMUYPYJS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
169682
CAS Number
35303-76-5
UNII
WIA59Y34CJ
DrugBank ID
DB08782
TTD ID
D04NSN

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 I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [3]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IV (CA-IV) TTZHA0O CAH4_HUMAN Inhibitor [4]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [3]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_HUMAN Inhibitor [5]
Carbonic anhydrase XIV (CA-XIV) TTEYTKG CAH14_HUMAN Inhibitor [6]
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 I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2 Carbonic anhydrase inhibitors. Inhibition of the human cytosolic isozyme VII with aromatic and heterocyclic sulfonamides. Bioorg Med Chem Lett. 2005 Feb 15;15(4):971-6.
3 Carbonic anhydrase inhibitors. Design of fluorescent sulfonamides as probes of tumor-associated carbonic anhydrase IX that inhibit isozyme IX-media... J Med Chem. 2005 Jul 28;48(15):4834-41.
4 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.
5 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.
6 Carbonic anhydrase inhibitors: inhibition of the transmembrane isozyme XIV with sulfonamides. Bioorg Med Chem Lett. 2005 Sep 1;15(17):3828-33.