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]
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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) 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.