Details of the Drug

General Information of Drug (ID: DMG8P24)

Drug Name

ACETYLSULFANILAMIDE

Synonyms

4-Acetamidobenzenesulfonamide; 121-61-9; N-(4-Sulfamoylphenyl)acetamide; Acetylsulfanilamide; Neotherapol; p-Sulfamylacetanilide; N4-ACETYLSULFANILAMIDE; Erytrin; N4-Acetsulfanilamide; 4-Acetylaminobenzenesulfonamide; 4'-Sulfamylacetanilide; 4'-Sulfamoylacetanilide; Sulfanilamide-N4-acetate; p-Sulfamoylacetanilide; p-Acetamidobenzenesulfonamide; N'-Acetylsulphanilamide; 4'-Sulphamoylacetanilide; N-(4-Sulphamoylphenyl)acetamide; Benzenesulfonamide, p-acetamido-; p-(Acetylamino)benzenesulfonamide; Acetanilide, 4'-sulfamoyl-

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)

214.24

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C8H10N2O3S
IUPAC Name: N-(4-sulfamoylphenyl)acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N
InChI: InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
InChIKey: PKOFBDHYTMYVGJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 8482
CAS Number: 121-61-9
TTD ID: D04POB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_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 XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Carbonic anhydrase inhibitors: inhibition of the tumor-associated isozymes IX and XII with a library of aromatic and heteroaromatic sulfonamides. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4862-6.