HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Tolrestat
CS-148 · Lorestat · AY-27773 · Alredase · Aldredase · TOLRESTAT · Tolrestatin · Tolrestat, AY 27773
Identifikatoren & physikalische Daten
| CAS No. | 82964-04-3 |
|---|---|
| Summenformel | C16H14F3NO3S |
| Durchschnittliche Molmasse | 357,3 g/mol |
| Monoisotopische Masse | 357,06464897 g/mol |
| SMILES | COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F |
| InChIKey | LUBHDINQXIHVLS-UHFFFAOYSA-N |
| PubChem CID | 53359 |
| ChEMBL | CHEMBL436 |
| ChEBI | CHEBI:48549 |
| DTXSID | DTXSID80904890 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 81,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 486 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Alimentary tract and metabolism -> Drugs used in diabetes |
| Schmelzpunkt | 164-165° |
| Siedepunkt | 498.1±55.0 °C(Predicted) |
| Dichte | 1.399±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly) |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 3.49±0.10(Predicted) |
| Farbe | white to beige |
| InChI | 1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) |
| InChIKey | LUBHDINQXIHVLS-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1c2c(c(ccc2)C(=S)N(CC(=O)O)C)ccc1OC |
| CAS Datenbank | 82964-04-3 |
Sicherheit & Vorschriften
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)TolrestatvMost-DILI-concern8WithdrawnDOI:10.1016/j.drudis.2016.02.015 |
|---|---|
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Tolrestat is a long-acting aldose reductase inhibitor reportedly useful in the prophylaxis of diabetic neuropathy, retinopathy and cataracts.
Verwenden
Tolrestat is an aldose reductase inhibitor.