Details of the Drug

General Information of Drug (ID: DM1JL03)

Drug Name

4-(2-Phenylacetamidoethyl)benzenesulfonamide

Synonyms

AC1MPEEB; sulfonamide deriv., 7c; 4-(2-Phenylacetamidoethyl)benzenesulfonamide; Oprea1_837732; CHEMBL573859; BDBM35735; AKOS027674184

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)

318.4

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H18N2O3S
IUPAC Name: 2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
Canonical SMILES: C1=CC=C(C=C1)CC(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N
InChI: InChI=1S/C16H18N2O3S/c17-22(20,21)15-8-6-13(7-9-15)10-11-18-16(19)12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,19)(H2,17,20,21)
InChIKey: DIZLDASYQVXHTB-UHFFFAOYSA-N

Cross-matching ID

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)

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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)

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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.