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    Emavusertib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1801344-14-8, Emavusertib [inn], Mh5dmf9jky, Ca4948, Au-4948, (r)-n-(5-(3-hydroxypyrrolidin-1-yl)-2-morpholinooxazolo[4,5-b]pyridin-6-yl)-2-(2-methylpyridin-4-yl)oxazole-4-carboxamide
    Molecular Formula
    C24H25N7O5
    Molecular Weight
    491.5  g/mol
    InChI Key
    SJHNWSAWWOAWJH-MRXNPFEDSA-N
    FDA UNII
    MH5DMF9JKY
    Emavusertib is an orally bioavailable, reversible inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK4), with potential antineoplastic, immunomodulating and anti-inflammatory activities. Upon oral administration, emavusertib targets, binds to, and blocks the kinase activity of IRAK4. This inhibits IRAK4-mediated signaling, prevents the activation of IRAK4-mediated nuclear factor-kappa B (NF-kB) signaling and decreases the expression of inflammatory cytokines and certain pro-survival factors. This inhibits proliferation of IRAK4-overactivated tumor cells, which are found in cells harboring MYD88 activating mutations or those with overactivated toll-like receptor (TLR) pathways. In addition, CA-4948 may inhibit inflammation and immune-mediated cell destruction in inflammatory and auto-immune diseases where TLR or interleukin 1 receptor (IL-1R) signaling is overactivated and MYD88 is dysregulated. IRAK4, a serine/threonine-protein kinase that plays a key role in both the TLR and IL-1R signaling pathways, is activated though the adaptor protein MYD88 and links the TLR and IL-1R signaling pathway to the NF-kB pathway.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
    2.1.2 InChI
    InChI=1S/C24H25N7O5/c1-14-10-15(2-4-25-14)23-27-18(13-35-23)22(33)26-17-11-19-20(28-21(17)31-5-3-16(32)12-31)29-24(36-19)30-6-8-34-9-7-30/h2,4,10-11,13,16,32H,3,5-9,12H2,1H3,(H,26,33)/t16-/m1/s1
    2.1.3 InChI Key
    SJHNWSAWWOAWJH-MRXNPFEDSA-N
    2.1.4 Canonical SMILES
    CC1=NC=CC(=C1)C2=NC(=CO2)C(=O)NC3=CC4=C(N=C3N5CCC(C5)O)N=C(O4)N6CCOCC6
    2.1.5 Isomeric SMILES
    CC1=NC=CC(=C1)C2=NC(=CO2)C(=O)NC3=CC4=C(N=C3N5CC[C@H](C5)O)N=C(O4)N6CCOCC6
    2.2 Other Identifiers
    2.2.1 UNII
    MH5DMF9JKY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1801344-14-8

    2. Emavusertib [inn]

    3. Mh5dmf9jky

    4. Ca4948

    5. Au-4948

    6. (r)-n-(5-(3-hydroxypyrrolidin-1-yl)-2-morpholinooxazolo[4,5-b]pyridin-6-yl)-2-(2-methylpyridin-4-yl)oxazole-4-carboxamide

    7. Chembl4783351

    8. 4-oxazolecarboxamide, N-[5-[(3r)-3-hydroxy-1-pyrrolidinyl]-2-(4-morpholinyl)oxazolo[4,5-b]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-

    9. N-[5-[(3r)-3-hydroxypyrrolidin-1-yl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide

    10. 2-(2-methylpyridin-4-yl)-n-[2-morpholin-4-yl-5-[(3r)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide

    11. 4-oxazolecarboxamide, N-(5-((3r)-3-hydroxy-1-pyrrolidinyl)-2-(4-morpholinyl)oxazolo(4,5-b)pyridin-6-yl)-2-(2-methyl-4-pyridinyl)-

    12. N-(5-((3r)-3-hydroxy-1-pyrrolidinyl)-2-(4-morpholinyl)oxazolo(4,5-b)pyridin-6-yl)-2-(2-methyl-4-pyridinyl)-4-oxazolecarboxamide

    13. N-(5-((3r)-3-hydroxypyrrolidin-1-yl)-2-(morpholin-4- Yl)(1,3)oxazolo(4,5-b)pyridin-6-yl)-2-(2-methylpyridin-4- Yl)-1,3-oxazole-4-carboxamide

    14. N-[5-[(3r)-3-hydroxy-1-pyrrolidinyl]-2-(4-morpholinyl)oxazolo[4,5-b]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-4-oxazolecarboxamide

    15. Emavusertib [usan]

    16. Unii-mh5dmf9jky

    17. Emavusertib(ca-4948)

    18. Emavusertib (ca-4948)

    19. Schembl16896638

    20. Gtpl10152

    21. Dtxsid001103300

    22. Ex-a4736

    23. Au4948

    24. Bdbm50547964

    25. Nsc824184

    26. S9779

    27. Who 11558

    28. Nsc-824184

    29. Compound 24 [pmid: 33335659]

    30. Ac-36757

    31. Hy-135317

    32. Cs-0111301

    33. A937061

    34. Fj0

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 491.5 g/mol
    Molecular Formula C24H25N7O5
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count5
    Exact Mass491.19171692 g/mol
    Monoisotopic Mass491.19171692 g/mol
    Topological Polar Surface Area143 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity773
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1