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2-(2-amino-3-methoxyphenyl)-4H-1-benzopyran-4-one
2-(2-AMINO-3-METHOXYPHENYL)-4H-CHROMEN-4-ONE · CS-398 · PD 98059 · PD090859 · PD 98,59 · PD 098,059 · PD 98059 NEW · PD 98059, 99+%
Identifikatoren & physikalische Daten
| CAS No. | 167869-21-8 |
|---|---|
| Summenformel | C16H13NO3 |
| Durchschnittliche Molmasse | 267,28 g/mol |
| Monoisotopische Masse | 267,08954328 g/mol |
| SMILES | COc1cccc(-c2cc(=O)c3ccccc3o2)c1N |
| InChIKey | QFWCYNPOPKQOKV-UHFFFAOYSA-N |
| PubChem CID | 4713 |
| ChEMBL | CHEMBL35482 |
| ChEBI | CHEBI:77954 |
| EC No. | 620-943-7 |
| DTXSID | DTXSID40168416 |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 407 |
| Schmelzpunkt | 164~165℃ |
| Siedepunkt | 453.1±45.0 °C(Predicted) |
| Dichte | 1.300±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| Löslichkeit | ethanol: 0.6 mg/mL |
| pKa (Säurekonstante) | 1.21±0.10(Predicted) |
| Aggregatzustand | solid |
| Farbe | yellow |
| Stabilität | Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 3 months. |
| InChI | InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3 |
| InChIKey | QFWCYNPOPKQOKV-UHFFFAOYSA-N |
| SMILES | C1(C2=CC=CC(OC)=C2N)OC2=CC=CC=C2C(=O)C=1 |
| CAS Datenbank | 167869-21-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29322090 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-60-36 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
PD 98059 is a noncompetitive inhibitor of the MAPK pathway. It prevents the activation of MEK by Raf or MEK kinase (a MAP3K) with an IC50 value of 2-7 μM but does not inhibit Raf-activated MAP2K1. It inhibits Raf activation of MAP2K2 with an IC50 value of 50 μM. PD 98059 also phosphorylates and activates AMP-activated protein kinase (AMPK) in a dose-dependent manner (EC50 = 35 μM in HEK293 cells). It increases the ratios of ADP to ATP and AMP to ATP and increases phosphorylation of the AMPK target acetyl-CoA carboxylase (ACC).
Verwenden
PD 98059 is a selective inhibitor of MEK and blocker of MAPK.