| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2005 | 21 | No |
Popular Name: Epalrestat Epalrestat
Find On: PubMed — Wikipedia — Google
CAS Numbers: 82159-09-9 , [82159-09-9]
(5-[(e)-2-methyl-3-phenyl-prop-2-en-(z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid 82159-
2-((z)-5-((e)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
3-carboxymethyl-5-(methyl-3-phenylpropenylidene)rhodanine
3-Thiazolidineacetic acid, 5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo-, (E,E)-
5-((1Z,2E)-2-Methyl-3-phenylpropenylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid
5-((Z,E)-beta-Methylcinnamylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid
82159-09-9; D01688; Epalrestat (JP16/INN); Kinedak (TN)
{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
{5-[(E)-2-Methyl-3-phenyl-prop-2-en-(Z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.44 | 9.92 | -56.16 | 0 | 4 | -1 | 62 | 318.399 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Used against diabetic neuropathy | ZereneX Building Blocks |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | Fluorochem |
| UniProt Database Links | ALD1_RAT | ChEBI |
| mechanism | Aldose reductase inhibitor | IBScreen Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| Target | Others | Selleck Chemicals |
| biological_use | Used against diabetic neuropathy | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1A1-1-E | Aldehyde Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.39 | Binding ≤ 10μM |
| AK1BA-1-E | Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 330 | 0.43 | Binding ≤ 10μM |
| ALDR-2-E | Aldose Reductase (cluster #2 Of 5), Eukaryotic | Eukaryotes | 170 | 0.45 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1BA_HUMAN | O60218 | Aldo-keto Reductase Family 1 Member B10, Human | 330 | 0.43 | Binding ≤ 1μM |
| ALDR_BOVIN | P16116 | Aldose Reductase, Bovin | 170 | 0.45 | Binding ≤ 1μM |
| ALDR_HUMAN | P15121 | Aldose Reductase, Human | 10 | 0.53 | Binding ≤ 1μM |
| ALDR_RAT | P07943 | Aldose Reductase, Rat | 10 | 0.53 | Binding ≤ 1μM |
| AK1A1_RAT | P51635 | Aldehyde Reductase, Rat | 1500 | 0.39 | Binding ≤ 10μM |
| AK1A1_PIG | P50578 | Aldehyde Reductase, Pig | 1500 | 0.39 | Binding ≤ 10μM |
| AK1A1_HUMAN | P14550 | Aldehyde Reductase, Human | 2600 | 0.37 | Binding ≤ 10μM |
| AK1BA_HUMAN | O60218 | Aldo-keto Reductase Family 1 Member B10, Human | 330 | 0.43 | Binding ≤ 10μM |
| ALDR_BOVIN | P16116 | Aldose Reductase, Bovin | 170 | 0.45 | Binding ≤ 10μM |
| ALDR_HUMAN | P15121 | Aldose Reductase, Human | 10 | 0.53 | Binding ≤ 10μM |
| ALDR_RAT | P07943 | Aldose Reductase, Rat | 10 | 0.53 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Pregnenolone biosynthesis | |
| Retinoid metabolism and transport |
