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5,11-Dimethyl-6H-pyrido[4,3-b]carbazol
K00071 · LP00531 · CS-1794 · icig770 · CP-3025 · CCG36483 · CCG 36483 · DB-052047
![Molekülstruktur von 5,11-Dimethyl-6H-pyrido[4,3-b]carbazol](/img/chemical/3213.png)
Identifikatoren & physikalische Daten
| CAS No. | 519-23-3 |
|---|---|
| Summenformel | C17H14N2 |
| Durchschnittliche Molmasse | 246,31 g/mol |
| Monoisotopische Masse | 246,11569845 g/mol |
| SMILES | Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 |
| InChIKey | CTSPAMFJBXKSOY-UHFFFAOYSA-N |
| PubChem CID | 3213 |
| ChEMBL | CHEMBL123 |
| ChEBI | CHEBI:4776 |
| EC No. | 208-264-0 |
| DTXSID | DTXSID30199855 |
| Lokaler Name | 5,11-Dimethyl-6H-pyrido[4,3-b]carbazol |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 28,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 342 |
| LogP (Verteilungskoeffizient) | 4.8 |
| Schmelzpunkt | 316-318°C |
| Siedepunkt | 379.31°C (rough estimate) |
| Dichte | 1.257±0.06 g/cm3 (20 ºC 760 Torr) |
| Brechungsindex | 1.5794 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,2-8°C |
| Löslichkeit | DMSO: soluble |
| Aggregatzustand | Bright yellow solid |
| pKa (Säurekonstante) | 16.59±0.40(Predicted) |
| Farbe | Light yellow to yellow |
| Merck | 13,3581 |
| InChI | 1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 |
| InChIKey | CTSPAMFJBXKSOY-UHFFFAOYSA-N |
| SMILES | [nH]1c2c(c4c1cccc4)c(c3c(c2C)ccnc3)C |
| LogP (Verteilungskoeffizient) | 4.800 |
| CAS Datenbank | 519-23-3(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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3462 6.1/PG 3 |
| RTECS-Nr. | UU8825000 |
| R-Sätze (R) | 25 |
| Toxizität | LD50 in mice (mg/kg): 19.5-22.4 i.v.178-204 orally (Rakieten) |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 45 |
| Gefahrenklasse | 6.1(b)Acute Tox. 3 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Beschreibung
Ellipticine is an alkaloid isolated from Apocyanaceae plants that exhibits antitumor activities by intercalating into DNA and/or inhibiting DNA topoisomerase II. It forms covalent adducts in DNA after being enzymatically activated with cytochrome P450 isoforms (e.g., CYP3A4, CYP1A1, or CYP1A2) or by peroxidases in target tissues. Ellipticine has been shown to inhibit the proliferation of human breast adenocarcinoma MCF-7 cells, leukemia HL-60 and CCRF-CEM cells, neuroblastoma IMR-32, UKF-NB-3, and UKF-NB-4 cells, and U87MG glioblastoma cells with IC50 values ranging from 0.27-4.7 μM.