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
ChEBI ID
CHEMBL7087
CAS Number
35303-76-5
UNII
WIA59Y34CJ
DrugBank ID
DB08782
TTD ID
D04NSN
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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]
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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 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.