HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Entinostat
Rivipansel · CS-189 · MS 2275 · Entenot · MS 275-27 · Nsc706995 · entinostat · MS275
Identifikatoren & physikalische Daten
| CAS No. | 209783-80-2 |
|---|---|
| Summenformel | C21H20N4O3 |
| Durchschnittliche Molmasse | 376,4 g/mol |
| Monoisotopische Masse | 376,1535405 g/mol |
| SMILES | Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1 |
| InChIKey | INVTYAOGFAGBOE-UHFFFAOYSA-N |
| PubChem CID | 4261 |
| ChEMBL | CHEMBL27759 |
| ChEBI | CHEBI:132082 |
| EC No. | 630-693-0 |
| DTXSID | DTXSID0041068 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 106 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 508 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 1.26 |
| Schmelzpunkt | 159-160 ºC |
| Siedepunkt | 566.7±50.0 °C(Predicted) |
| Dichte | 1.315 |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Store in freezer, under -20°C |
| Löslichkeit | DMSO: 38 mg/mL, soluble |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 11.32±0.46(Predicted) |
| Farbe | Pale yellow |
| Stabilität | Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 1 week. |
| InChI | InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) |
| InChIKey | INVTYAOGFAGBOE-UHFFFAOYSA-N |
| SMILES | C(OCC1=CC=CN=C1)(=O)NCC1=CC=C(C(NC2=CC=CC=C2N)=O)C=C1 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (98.6%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 74 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (98.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1 / PGIII |
| Zollcode | 29333990 |
| R-Sätze (R) | 36/37/38-62-48/25-25-61 |
| Gefahrensymbole | Xi,T |
| Sicherheitshinweise (S) | 26-36-45 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 OralRepr. 1A |
Anwendungen & Verwendung
Beschreibung
Entinostat (SNDX-275, MS-275) belongs to benzamide class HDACi and inhibits HDAC1 and 2, 3 and 9 and has low effect against HDAC4, 6, 7 and 8 (Khan et al. 2007). Entinostat is in phase II clinical trial for treatment of Hodgkin's lymphoma and advanced breast cancer (in combination with aromatase inhibitors) and metastatic lung cancer (in combination with erlotinib).