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]
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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
TTD ID: D06XNT

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.