Details of the Drug

General Information of Drug (ID: DMMSI67)

Drug Name

2-(Phenylsulfonamido)acetic Acid

Synonyms

2-(Phenylsulfonamido)acetic Acid; 5398-96-9; Benzenesulfonylamino-acetic acid; n-(phenylsulfonyl)glycine; 2-benzenesulfonamidoacetic acid; CHEMBL37054; 2-(benzenesulfonamido)acetic acid; 2-[(phenylsulfonyl)amino]acetic acid; n-benzenesulfonylglycine; N-benzenesulfonyl-glycine; ChemDiv3_006100; CBChromo1_000178; AC1Q6W5M; Oprea1_227014; Oprea1_645532; CBDivE_002981; SCHEMBL359770; AC1Q763K; NSC3682; MolPort-000-182-647; WTSZSAHZIMPSDM-UHFFFAOYSA-N; ZINC187388; HMS1490F06; NSC-3682; AC1L5954; NSC121986; STL477593; SBB015317

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)

215.23

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C8H9NO4S
IUPAC Name: 2-(benzenesulfonamido)acetic acid
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)NCC(=O)O
InChI: InChI=1S/C8H9NO4S/c10-8(11)6-9-14(12,13)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
InChIKey: WTSZSAHZIMPSDM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 220662
CAS Number: 5398-96-9
TTD ID: D04YIV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aldose reductase (AKR1B1)	TTFBNVI	ALDR_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
Aldose reductase (AKR1B1)	DTT	AKR1B1	1.08E-20	0.94	1.58

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	A diverse series of substituted benzenesulfonamides as aldose reductase inhibitors with antioxidant activity: design, synthesis, and in vitro activ... J Med Chem. 2010 Nov 11;53(21):7756-66.