APE1/Ref-1 Redox Inhibitor APX3330

HCID 6439397CAS 136164-66-4

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

E3330136164-66-4E 3330E-3330APX-3330APX333011267UI968APX 3330(2E)-3-(5-(2,3-Dimethoxy-6-methyl-1,4-benzoquinoyl))-2-nonyl-2-propenoic acidAPE1/REF-1 REDOX INHIBITOR APX3330(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]undecanoic acidUndecanoic acid, 2-((4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)-, (E)-
Weitere Namen anzeigen
CS-1756APX-3330 ,S7445E3330 (APX-3330)E3330, 10 mM in DMSO(E)-2-((4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylene)undecanoic acid
((2E)-2-((4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)-undecanoic Acid(2E)-2-((4,5-Dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)undecanoic acid[(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]-undecanoic AcidUNDECANOIC ACID, 2-((4,5-DIMETHOXY-2-METHYL-3,6-DIOXO-1,4-CYCLOHEXADIEN-1-YL)METHYLENE)-, (2E)-Undecanoic acid, 2-[(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]-, (2E)-RefChem:558393APE1/Ref-1 Inhibitor APX3330(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

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

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)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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

Hazard Classes and CategoriesAquatic Chronic 4 (100%)

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

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]

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