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    APX3330

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    DIGITAL CONTENT

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    2D Structure
    Also known as: E3330, 136164-66-4, E-3330, E 3330, Apx3330, Chembl578390
    Molecular Formula
    C21H30O6
    Molecular Weight
    378.5  g/mol
    InChI Key
    AALSSIXXBDPENJ-FYWRMAATSA-N
    FDA UNII
    11267UI968
    APE1/Ref-1 Redox Inhibitor APX3330 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, the APE1/Ref-1 Inhibitor APX3330 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. APX3330 specifically blocks the redox activity of APE1/Ref-1 and does not affect its ability to act as a DNA repair endonuclease.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid
    2.1.2 InChI
    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+
    2.1.3 InChI Key
    AALSSIXXBDPENJ-FYWRMAATSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCC(=CC1=C(C(=O)C(=C(C1=O)OC)OC)C)C(=O)O
    2.1.5 Isomeric SMILES
    CCCCCCCCC/C(=C\C1=C(C(=O)C(=C(C1=O)OC)OC)C)/C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    11267UI968
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2e)-3-(5-(2,3-dimethoxy-6-methyl-1,4-benzoquinoyl))-2-nonyl-2-propenoic Acid

    2. E 3330

    3. E-3330

    4. E3330

    2.3.2 Depositor-Supplied Synonyms

    1. E3330

    2. 136164-66-4

    3. E-3330

    4. E 3330

    5. Apx3330

    6. Chembl578390

    7. Apx 3330

    8. 11267ui968

    9. (e)-2-((4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylene)undecanoic Acid

    10. Apx-3330

    11. (2e)-3-(5-(2,3-dimethoxy-6-methyl-1,4-benzoquinoyl))-2-nonyl-2-propenoic Acid

    12. Schembl3758716

    13. Schembl3758719

    14. Dtxsid201121926

    15. Hms3886n15

    16. Unii-11267ui968

    17. Ex-a2212

    18. Bdbm50303955

    19. S7445

    20. Zinc14252145

    21. Ccg-268389

    22. (2e)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]-undecanoic Acid

    23. Hy-19357

    24. Cs-0015424

    25. E3330, >=98% (hplc)

    26. Ape1/ref-1 Redox Inhibitor Apx3330

    27. A14440

    28. A911827

    29. (e)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-nonylpropenoic Acid

    30. (e)-3-(5,6-dimethoxy-3-methyl-14-dioxocyclohexa-25-dienyl)-2-nonylpropenoic Acid

    31. (2e)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]undecanoic Acid

    32. Undecanoic Acid, 2-((4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)-, (2e)-

    33. Undecanoic Acid, 2-((4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)-, (e)-

    2.4 Create Date
    2006-04-28
    3 Chemical and Physical Properties
    Molecular Weight 378.5 g/mol
    Molecular Formula C21H30O6
    XLogP35.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count12
    Exact Mass378.20423867 g/mol
    Monoisotopic Mass378.20423867 g/mol
    Topological Polar Surface Area89.9 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity666
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1