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    Zunsemetinib

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    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Ati-450, Zunsemetinib [inn], Ati450, Cdd450, Zunsemetinib [usan], Cdd-450
    Molecular Formula
    C25H22ClF2N5O3
    Molecular Weight
    513.9  g/mol
    InChI Key
    FQPQMJULRZINPV-UHFFFAOYSA-N
    FDA UNII
    AX2VWG0ZCR
    Zunsemetinib is an orally bioavailable, small molecule inhibitor of mitogen-activated protein (MAP) kinase-activated protein kinase 2 (MAPKAPK2; MK2), with potential anti-inflammatory activity. Upon oral administration, zunsemetinib targets and binds to the p38MAPK-MK2 complex, thereby inhibiting the p38MAPK phosphorylation and activation of MK2. This inhibits p38MAPK/MK2-mediated inflammatory signaling pathway. This may result in the inhibition of the production of proinflammatory cytokines, including tumor necrosis factor-alpha (TNF-alpha), interleukin (IL)-1-alpha, IL-1-beta and IL-6.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-chloro-4-[(3,5-difluoropyridin-2-yl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methylpyridin-4-yl]-6-methylpyridin-2-one
    2.1.2 InChI
    InChI=1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3
    2.1.3 InChI Key
    FQPQMJULRZINPV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C(=O)N1C2=CC(=NC=C2C)C3=NC(=NC=C3)C(C)(C)O)Cl)OCC4=C(C=C(C=N4)F)F
    2.2 Other Identifiers
    2.2.1 UNII
    AX2VWG0ZCR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ati-450

    2. Zunsemetinib [inn]

    3. Ati450

    4. Cdd450

    5. Zunsemetinib [usan]

    6. Cdd-450

    7. Ax2vwg0zcr

    8. (1(2h),4'-bipyridin)-2-one, 3-chloro-4-((3,5-difluoro-2-pyridinyl)methoxy)-2'-(2-(1-hydroxy-1-methylethyl)-4-pyrimidinyl)-5',6-dimethyl-, (-)-

    9. (p)-3-chloro-4-((3,5-difluoropyridin-2-yl)methoxy)-2'-(2-(2-hydroxypropan-2-yl)pyrimidin-4-yl)-5',6-dimethyl-2h-(1,4'-bipyridin)-2-one

    10. 1640282-42-3

    11. Unii-ax2vwg0zcr

    12. Zunsemetinib [usan:inn]

    13. Ati 450

    14. Ati 450 [who-dd]

    15. Chembl3704901

    16. Schembl16279876

    17. Gtpl11681

    18. Bdbm175242

    19. Ex-a6292

    20. Who 11983

    21. Hy-139553

    22. Cs-0204147

    23. Us9115089, 49

    24. 1639791-42-6

    25. 3-chloro-4-[(3,5-difluoropyridin-2-yl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methylpyridin-4-yl]-6-methylpyridin-2-one

    2.4 Create Date
    2014-12-22
    3 Chemical and Physical Properties
    Molecular Weight 513.9 g/mol
    Molecular Formula C25H22ClF2N5O3
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area101
    Heavy Atom Count36
    Formal Charge0
    Complexity888
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1