Details of the Drug

General Information of Drug (ID: DMIF1D6)

Drug Name
4-ethynyl benzene sulfonamide
Synonyms
4-ethynylbenzenesulfonamide; 1788-08-5; 4-Ethynylbenzene-1-sulfonamide; 4-Ethynybenzenesulfonamide; 4-ethynyl benzene sulfonamide; Benzenesulfonamide, 4-ethynyl-; CHEMBL272881; benzenesulfonamide, 4-ethynyl- (9ci); P-Ethynylbenzenesulfonamide; 4-ethvnylbenzenesulfonamide; 4-ethynylbenzene sulfonamide; 4-ethynyl-benzenesulfonamide; Benzenesulfonamide,4-ethynyl-; SCHEMBL1066580; CTK4D6902; DTXSID80659176; OQPUCENNUFNCQO-UHFFFAOYSA-N; MolPort-004-759-802; KS-00000L2U; ANW-45086; BDBM50236140; ZINC29134554; FC0779; AKOS006308323
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) 181.21
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H7NO2S
IUPAC Name
4-ethynylbenzenesulfonamide
Canonical SMILES
C#CC1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C8H7NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h1,3-6H,(H2,9,10,11)
InChIKey
OQPUCENNUFNCQO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44457221
ChEBI ID
CHEMBL272881
CAS Number
1788-08-5
TTD ID
D0LJ5P
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]
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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 I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
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
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References

1 Inhibition of carbonic anhydrases with glycosyltriazole benzene sulfonamides. J Med Chem. 2008 Mar 27;51(6):1945-53.