Sapitinib
Daten werden ergänzt – lade die Seite später neu, um den aktuellen Stand zu sehen
Grundinformationen
- CAS
848942-61-0- Standard-SMILES
CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1- InChIKey
DFJSJLGUIXFDJP-UHFFFAOYSA-N- Summenformel
- C23H25ClFN5O3
- Durchschnittliche Molmasse
- 473,9 g/mol
- Monoisotopische Masse
- 473,1629955
Überblick
Sapitinib is a member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a member of piperidines, an aromatic ether, a member of quinazolines, a secondary amino compound, a tertiary amino compound, a member of monochlorobenzenes and a member of monofluorobenzenes.
Namen und Bezeichner
- Bevorzugter Name
- Sapitinib
- IUPAC
- 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide
- Englischer Name
- AZD8931
- Summenformel
- C23H25ClFN5O3
- Molmasse
- 473.93
Namen und Synonyme
Sapitinib848942-61-0AZD-89312-(4-((4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)-n-methylacetamidesapitinibumCHEBI:132986DTXSID502339422-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide2-(4-(4-((3-chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxypiperidin-1-yl)-N-methylacetamide2-[4-[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamideRefChem:884560DTXCID80156433
Weitere Namen anzeigen
CS-368AZD8931, >=96%AZD8931 USP/EP/BPSapitinib, 10 mM in DMSOAZD 8931AZD 8931
ErbB Kinase Inhibitor AZD89313499328002AZD8931AZD8931 (Sapitinib)Sapitinib [INN]Sapitinib(AZD8931)Sapitinib [WHO-DD]Sapitinib (AZD8931)
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 4
- Polarare Oberfläche (TPSA)
- 88,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 33
- Formalladung
- 0
- Komplexität
- 641
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Siedepunkt
- 632.8 · 632.8±55.0 °C(Predicted)
- Dichte
- 1.339 · 1.339
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 23.7 mg/mL · ≥23.7 mg/mL in DMSO; insoluble in H2O; ≥57.8 mg/mL in EtOH with gentle warming
- Aggregatzustand
- solid
- pka
- 16.17 · 16.17±0.46(Predicted)
- Farbe
- White to off-white
- InChIKey
- DFJSJLGUIXFDJP-UHFFFAOYSA-N
- SMILES
- N1(CC(NC)=O)CCC(OC2C(OC)=CC3C(C=2)=C(NC2=CC=CC(Cl)=C2F)N=CN=3)CC1
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Gefahrenhinweise
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (100%)
Sicherheitsdaten
- Alarmwort
- Achtung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302
Chemie und Industrie
Anwendungen
VerwendenAZD8931 is a novel potent reversible small molecule epidermal growth factor receptor, ERBB2 (HER2) and ERBB3 inhibitor with an IC50 of 4, 3, 4 nM, respectively.
Ergänzende Hinweise
DefinitionChEBI: A member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoeth l]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3.
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…