Details of the Drug

General Information of Drug (ID: DMH3UPO)

Drug Name

4-[2-(2-Thienyl)acetamidoethyl]benzenesulfonamide

Synonyms

ST044176; N-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thienyl)acetamide; N-[2-(4-sulfamoylphenyl)ethyl]-2-(thiophen-2-yl)acetamide; N-[2-(4-Sulfamoyl-phenyl)-ethyl]-2-thiophen-2-yl-acetamide; 6613-83-8; NAPETA; sulfonamide deriv., 5f; AC1LDO3N; Oprea1_814072; Oprea1_120836; MLS001207920; CHEMBL583171; ZINC31727; BDBM35731; DTXSID20350014; MolPort-001-528-371; HMS2823O10; STK091085; AKOS000648562; MCULE-3510388823; BAS 03034092; 349537-90-2; SMR000518099; MLS-0291936.0001; SR-01000476637; SR-01000476637-1; Z30857856

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)

324.4

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H16N2O3S2
IUPAC Name: N-[2-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-ylacetamide
Canonical SMILES: C1=CSC(=C1)CC(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N
InChI: InChI=1S/C14H16N2O3S2/c15-21(18,19)13-5-3-11(4-6-13)7-8-16-14(17)10-12-2-1-9-20-12/h1-6,9H,7-8,10H2,(H,16,17)(H2,15,18,19)
InChIKey: DWGJCBRJYFGGNR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 670786
CAS Number: 6613-83-8
TTD ID: D01ISX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_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

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Carbonic anhydrase inhibitors. Aromatic/heterocyclic sulfonamides incorporating phenacetyl, pyridylacetyl and thienylacetyl tails act as potent inh... Bioorg Med Chem. 2009 Jul 15;17(14):4894-9.