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Chemistry

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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

APX3330

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 Formula	C₂₁H₃₀O₆
Molecular Weight	378.5 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	378.20423867 g/mol
Monoisotopic Mass	378.20423867 g/mol
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	666
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1