Details of the Drug

General Information of Drug (ID: DMX4QKU)

Drug Name

N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE

Synonyms

41472-49-5; N-(4-Sulfamoylphenethyl)acetamide; N-[2-(4-sulfamoylphenyl)ethyl]acetamide; N-{2-[4-(Aminosulfonyl)phenyl]ethyl}acetamide; N-(2-(4-(Aminosulphonyl)phenyl)ethyl)acetamide; N-Acetyl-4-(2-aminoethyl)benzenesulfonamide; 2nns; 2nmx; EINECS 255-386-5; 4-(2-Acetylaminoethyl)benzenesulfonamide; AC1LF2Y7; Oprea1_087799; CBDivE_010614; SCHEMBL9016571; DTXSID10194368; MolPort-000-563-758; IIMGUEXQORZTID-UHFFFAOYSA-N; ZINC188952; HMS3604G22; HMS1786I07; DK-42; p-(2-acetamidoethyl)benzenesulfonamide; AKOS000987732

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)

242.3

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H14N2O3S
IUPAC Name: N-[2-(4-sulfamoylphenyl)ethyl]acetamide
Canonical SMILES: CC(=O)NCCC1=CC=C(C=C1)S(=O)(=O)N
InChI: InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
InChIKey: IIMGUEXQORZTID-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 745994
CAS Number: 41472-49-5
UNII: SL3TT94T4C
DrugBank ID: DB08155
TTD ID: D0M7QA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.