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Epalrestat

CAT: 1568-C08223-03Size: 200 mgDry Ice: YesHazardous: No
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CAT#:1568-C08223-03Size:200 mg
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CAS Number
82159-09-9
Synonyms
ONO-2235
SKU
C08223-10mg
Target
Carbohydrate Metabolism
Applications
Metabolism
Smiles
CC (=CC1=CC=CC=C1) C=C2C (=O) N (C (=S) S2) CC (=O) O
Molecular Formula
C15H13NO3S2
Additionnal Information
Epalrestat is an aldose reductase inhibitor with IC50 of 72 nM.
Storage Conditions
2 years -80 in solvent

Chemical Information

Epalrestat

Epalrestat is a monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a monocarboxylic acid and a member of thiazolidines.

CAS Number82159-09-9
PubChem CID1549120
IUPAC Name2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Molecular FormulaC15H13NO3S2
Molecular Weight319.4
XLogP3.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity519
SMILES
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O
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-
InChIKey
CHNUOJQWGUIOLD-NFZZJPOKSA-N
Chemical Structure
2D Structure
2D structure of Epalrestat
CAS: 82159-09-9
CID: 1549120
Formula: C15H13NO3S2
MW: 319.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass319.03368562
Monoisotopic Mass319.03368562
Topological Polar Surface Area115 Ų
Heavy Atom Count21
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B1743-200Epalrestat

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