Details of the Drug

General Information of Drug (ID: DMDYHXE)

Drug Name
4-(2-Phenylacetamidomethyl)benzenesulfonamide
Synonyms
2-phenyl-N-(4-sulfamoylbenzyl)acetamide; 41352-39-0; 4itp; sulfonamide deriv., 7b; 4-(2-Phenylacetamidomethyl)benzenesulfonamide; AC1N3X6Y; 2-phenyl-N-[(4-sulfamoylphenyl)methyl]acetamide; Oprea1_692071; ARONIS26431; CHEMBL574783; BDBM35734; MolPort-010-990-071; ZINC6864120; STL261373; AKOS003796845; MCULE-9432670742; 4-phenylacetamidomethyl-benzenesulfonamide; BB0294421; 4-(Phenylacetylaminomethyl)benzenesulfonamide; KS-00004825; N-[4-(aminosulfonyl)benzyl]-2-phenylacetamide; Benzeneacetamide, N-[[4-(aminosulfonyl)phenyl]methy
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) 304.4
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H16N2O3S
IUPAC Name
2-phenyl-N-[(4-sulfamoylphenyl)methyl]acetamide
Canonical SMILES
C1=CC=C(C=C1)CC(=O)NCC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C15H16N2O3S/c16-21(19,20)14-8-6-13(7-9-14)11-17-15(18)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)(H2,16,19,20)
InChIKey
FTDLZZRRCJRQAA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4119643
ChEBI ID
CHEMBL574783
TTD ID
D06XNT
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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
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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.