HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Abt-639
ABT-639 · ABT-693 · CS-2286 · ABT-639 (ABT639 · ABT-639, CID 46851313 · Calcium Channel,Ca channels,Ca2+ channels,inhibit,Inhibitor,ABT639,ABT-639 · (R)-4-chloro-2-fluoro-N-(2-fluorophenyl)-5-(octahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzenesulfonamide · 4-CHLORO-2-FLURO-N-(2-FLUOROPHENYL)-5-[(8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZIN-2(1H)-YLCARBONYL]BENZENESULFONAMIDE
Identifikatoren & physikalische Daten
| CAS No. | 1235560-28-7 |
|---|---|
| Summenformel | C20H20ClF2N3O3S |
| Durchschnittliche Molmasse | 455,9 g/mol |
| Monoisotopische Masse | 455,0881967 g/mol |
| SMILES | O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1 |
| InChIKey | AGPIHNZOZNKRGT-CYBMUJFWSA-N |
| PubChem CID | 46851313 |
| ChEMBL | CHEMBL3589557 |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 30 |
| Formalladung | 0 |
| Komplexität | 737 |
| Siedepunkt | 612.2±65.0 °C(Predicted) |
| Dichte | 1.51±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Store at -20°C |
| Löslichkeit | DMSO:9.71(Max Conc. mg/mL)21.3(Max Conc. mM)DMF:14.0(Max Conc. mg/mL)30.71(Max Conc. mM)DMF:PBS (pH 7.2) (1:20):0.04(Max Conc. mg/mL)0.09(Max Conc. mM)Ethanol:0.5(Max Conc. mg/mL)1.1(Max Conc. mM) |
| Aggregatzustand | A solid |
| pKa (Säurekonstante) | 6.80±0.10(Predicted) |
| Farbe | White to off-white |
| InChIKey | AGPIHNZOZNKRGT-CYBMUJFWSA-N |
| SMILES | Fc1c(cc(c(c1)Cl)C(=O)N3C[C@@H]4N(CC3)CCC4)[S](=O)(=O)Nc2c(cccc2)F |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralSkin Irrit. 2 |
Anwendungen & Verwendung
Beschreibung
ABT-639 is a selective T-type calcium channel blocker with efficacy in a wide range of preclinical models of nociceptive and neuropathic pain.ABT-639 produces robust antinociceptive activity in experimental pain models at doses that do not significantly alter psychomotor or hemodynamic function in the rat.