Grundinformationen
- Standard-SMILES
CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O- InChIKey
AALSSIXXBDPENJ-FYWRMAATSA-N- Summenformel
- C21H30O6
- Durchschnittliche Molmasse
- 378,5 g/mol
- Monoisotopische Masse
- 378,20423868
Überblick
Erenapurstat is an orally bioavailable inhibitor of apurinic/apyrimidinic endonuclease 1/reduction-oxidation (redox) effector factor-1 (APE1/Ref-1; APEX1), with potential anti-angiogenic and antineoplastic activities. Upon administration, erenapurstat selectively targets and binds to APE1/Ref-1. This inhibits the redox-dependent signaling activity of APE1/Ref-1, by preventing the reduction and activation of numerous APE1/Ref-1-dependent oncogenic transcription factors (TFs), such as nuclear factor kappa B (NF-kB), AP-1, STAT3, p53, NRF2 and HIF-1alpha, that are involved in signaling, cell proliferation, tumor progression and survival of cancer cells. Therefore, this agent inhibits the activation of multiple TF-mediated signaling pathways and inhibits tumor cell proliferation and survival. APE1/Ref-1, a multifunctional protein overexpressed in many cancer cell types, plays a key role as a redox regulator of transcription factor activation and in base excision repair upon DNA damage. It drives cancer cell proliferation, migration, drug resistance, angiogenesis and inflammation and its expression level correlates with increased tumor aggressiveness and decreased patient survival. Erenapurstat specifically blocks the redox activity of APE1/Ref-1 and does not affect its ability to act as a DNA repair endonuclease.
Namen und Bezeichner
- Bevorzugter Name
- APE1/Ref-1 Redox Inhibitor APX3330
- IUPAC
- (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid
- Englischer Name
- E 3330
- Summenformel
- C21H30O6
- Molmasse
- 378.46
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
136164-66-4- PubChem CID
- 6439397
- DTXSID
DTXSID201121926- ChEMBL
CHEMBL578390- UNII
- 11267UI968
- EC Number
- 693-030-4
- Nikkaji
- J529.202F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,3
- Polarare Oberfläche (TPSA)
- 89,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 666
Physikochemische Eigenschaften
- Schmelzpunkt
- 56 · 56-57 °C
- Siedepunkt
- 542.2 · 542.2±50.0 °C(Predicted)
- Dichte
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 20 mg/mL · DMSO: >20mg/mL
- pka
- 4.29 · 4.29±0.19(Predicted)
- Aggregatzustand
- powder
- Farbe
- red to orange
- InChI
- 1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+
- InChIKey
- AALSSIXXBDPENJ-FYWRMAATSA-N
- SMILES
- CCCCCCCCC\C(=C/C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Aquatic Chronic 4
Chemie und Industrie
Anwendungen
VerwendenE 3330 is a potent and selective APE1 inhibitor used in the treatment for age related macular degeneration.
Anbieter43 Anbieter
Zugehörige Reaktionen
Verknüpfte Notizen
Wird geladen…