EPALRESTAT

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Synonyms
Status
Molecule Category Free-form
UNII 424DV0807X

Structure

InChI Key CHNUOJQWGUIOLD-NFZZJPOKSA-N
Smiles CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChI
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13NO3S2
Molecular Weight 319.41
AlogP 2.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 57.61
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Aldose reductase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 10-860 - - 25-94.55
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 170-170 - - -
Capra hircus
- 90 - - -
Homo sapiens
- 21-620 - - 10.32-90.17
Mus musculus
- - - - 65
Rattus norvegicus
- 10-940 - - 0-94.55

Target Conservation

Protein: Aldose reductase
Description: Aldo-keto reductase family 1 member B1
Organism : Homo sapiens
P15121 ENSG00000085662

Cross References

Resources Reference
ChEBI 31539
ChEMBL CHEMBL56337
DrugBank DB15293
DrugCentral 1021
FDA SRS 424DV0807X
PubChem 1549120
SureChEMBL SCHEMBL49049
ZINC ZINC000001533688
CONTENTS