Nemorubicin
Grundinformationen
- CAS
108852-90-0- Standard-SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1- InChIKey
CTMCWCONSULRHO-UHQPFXKFSA-N- Summenformel
- C32H37NO13
- Durchschnittliche Molmasse
- 643,6 g/mol
- Monoisotopische Masse
- 643,22649023
Überblick
Nemorubicin is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a member of morpholines and an anthracycline antibiotic. It is functionally related to a doxorubicin.
Namen und Bezeichner
- Bevorzugter Name
- Nemorubicin
- IUPAC
- (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- Englischer Name
- Nemorubicin
- Summenformel
- C32H37NO13
- Molmasse
- 643.64
Namen und Synonyme
Nemorubicin108852-90-0Methoxymorpholino-doxorubicinMethoxymorpholinyl doxorubicinnemorubicinanemorubicineCHEBI:420537618O47BQM(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranosideDTXSID6057619nemorubicinum
Weitere Namen anzeigen
MMRDXDMM DoxFCE 23762PNU 152243PNU-152243ANeMorubincine-DichlorobenzophenoneNemorubicin (PNU 152243)
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-((2S)-2-methoxymorpholin-4-yl)-alpha-L-lyxo-hexopyranosideRefChem:165053DTXCID301508600Nemorubicin [INN]FCE-23762Nemorubicin (GMP)MFCD008710793'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 202 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 46
- Formalladung
- 0
- Komplexität
- 1.160
Physikochemische Eigenschaften
- Siedepunkt
- 852.2 · 852.2±65.0 °C(Predicted)
- Dichte
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 60 · DMSO:60.0(Max Conc. mg/mL);101.0(Max Conc. mM)
- pka
- 7.35 · 7.35±0.60(Predicted)
- Aggregatzustand
- Powder
- Farbe
- Orange to reddish brown
- InChIKey
- CTMCWCONSULRHO-UZGLGGDGNA-N
- SMILES
- C12C[C@@](C[C@]([H])(O[C@@H]3O[C@H]([C@@H](O)[C@@H](N4CCO[C@H](OC)C4)C3)C)C=1C(O)=C1C(=O)C3=C(OC)C=CC=C3C(=O)C1=C2O)(O)C(=O)CO |&1:2,4,7,9,10,12,17,r|
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-2,3,6-trideoxy-3-(2S)-2-methoxy-4-morpholinyl-.alpha.-L-lyxo-hexopyranosyloxy-, (8S,10S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315
Chemie und Industrie
Anwendungen
VerwendenNemorubicin is a doxorubicin derivative that differs significantly from its parent drug in terms of spectrum of antitumor activity, metabolism and toxicity profile. The drug is active on tumors resistant to alkylating agents, topoisomerase II inhibitors and platinum derivatives. It works primarily through topoisomerase I inhibition. Of note, Nemorubicin is active in cells with upregulation of the nucleotide excision repair (NER) pathway, where current therapies fail. Nemorubicin is biotransformed in the liver into cytotoxic metabolites that may further contribute to render this drug highly active against primary liver tumors or liver metastases.
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Aladdin Scientific[email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
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上海波以尔化工有限公司[email protected]
欧利希（湖北）医药科技有限公司
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