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]
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
ChEBI ID
CHEMBL583171
CAS Number
6613-83-8
TTD ID
D01ISX
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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 [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 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) Jump to Detail Molecular Expression Atlas of This Drug

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.