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]
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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
CAS Number: 1788-08-5
TTD ID: D0LJ5P

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 Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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References

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