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    Setanaxib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1218942-37-0, Gkt137831, Setanaxib, Gkt-137831, Gkt-831, Gkt831
    Molecular Formula
    C21H19ClN4O2
    Molecular Weight
    394.9  g/mol
    InChI Key
    RGYQPQARIQKJKH-UHFFFAOYSA-N
    FDA UNII
    45II35329V
    Setanaxib is an orally bioavailable inhibitor of the nicotinamide adenine dinucleotide phosphate (NADPH) oxidases (NOX) 1 and 4, with potential anti-inflammatory, anti-fibrotic and antineoplastic activities. Upon oral administration, setanaxib targets, binds to and inhibits the activity of NOX1 and NOX4. This inhibits NOX1- and NOX4- mediated signal transduction pathways, thereby reducing inflammation and fibrosis. By targeting NOX4-overexpressing cancer-associated fibroblasts (CAFs) in the tumor microenvironment (TME), setanaxib may also inhibit myofibroblastic activation and enhance both the penetration of tumor-infiltrating lymphocytes (TILs) and antitumor T-cell immune responses. The NOX enzymes NOX1 and NOX4 primarily produce reactive oxygen species (ROS), which plays important roles in cellular signaling processes that regulate cell proliferation, differentiation and migration, and inflammation and fibrosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
    2.1.2 InChI
    InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
    2.1.3 InChI Key
    RGYQPQARIQKJKH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C(=O)C=C2C(=C1C3=CC(=CC=C3)N(C)C)C(=O)N(N2)C4=CC=CC=C4Cl
    2.2 Other Identifiers
    2.2.1 UNII
    45II35329V
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1h-pyrazolo(4,3-c)pyridine-3,6(2h,5h)-dione

    2. Gkt-137831

    3. Gkt-831

    4. Gkt137831

    5. Setanaxib

    2.3.2 Depositor-Supplied Synonyms

    1. 1218942-37-0

    2. Gkt137831

    3. Setanaxib

    4. Gkt-137831

    5. Gkt-831

    6. Gkt831

    7. 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1h-pyrazolo(4,3-c)pyridine-3,6(2h,5h)-dione

    8. 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1h-pyrazolo[4,3-c]pyridine-3,6-dione

    9. 45ii35329v

    10. 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1,2-dihydro-3h-pyrazolo[4,3-c]pyridine-3,6(5h)-dione

    11. Unii-45ii35329v

    12. 1h-pyrazolo(4,3-c)pyridine-3,6(2h,5h)-dione, 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-

    13. 1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione, 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-

    14. Gkt 137831

    15. Setanaxib [inn]

    16. Gtpl9932

    17. Schembl1302603

    18. Chembl4303187

    19. Dtxsid30153432

    20. Ex-a577

    21. Bcp14159

    22. Mfcd27923122

    23. S7171

    24. Zinc95670835

    25. Akos022176138

    26. Ccg-268595

    27. Cs-3290

    28. Sb19230

    29. Ncgc00378460-05

    30. Ncgc00378460-08

    31. Ncgc00378460-09

    32. Ac-33132

    33. As-74753

    34. Da-33605

    35. Hy-12298

    36. Ft-0700121

    37. A14433

    38. J-690070

    39. Q27258840

    40. 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1h,2h,3h,5h,6h-pyrazolo[4,3-c]pyridine-3,6-dione

    41. 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methylpyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione

    2.4 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 394.9 g/mol
    Molecular Formula C21H19ClN4O2
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass394.1196536 g/mol
    Monoisotopic Mass394.1196536 g/mol
    Topological Polar Surface Area55.9 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity732
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1