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    Etrumadenant

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    2D Structure
    Also known as: Ab928, 2239273-34-6, Ab-928, Etrumadenant, 3-(2-amino-6-(1-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-1h-1,2,3-triazol-4-yl)pyrimidin-4-yl)-2-methylbenzonitrile, Etrumadenant [usan]
    Molecular Formula
    C23H22N8O
    Molecular Weight
    426.5  g/mol
    InChI Key
    BUXIAWLTBSXYSW-UHFFFAOYSA-N
    FDA UNII
    W0ZE0NT8IF
    Etrumadenant is an orally bioavailable antagonist of both the immunomodulatory checkpoint molecules adenosine A2A receptor (A2AR; ADORA2A) and A2B receptor (A2BR; ADORA2B), with potential immunomodulating and antineoplastic activities. Upon administration, etrumadenant competes with tumor-released adenosine for binding to A2AR and A2BR expressed on numerous intra-tumoral immune cells, such as dendritic cells (DCs), natural killer (NK) cells, macrophages and T-lymphocytes. The binding of AB928 to A2AR and A2BR inhibits A2AR/A2BR activity and prevents adenosine-A2AR/A2BR-mediated signaling. A2AR/A2BR inhibition activates and enhances the proliferation of various immune cells, abrogates the adenosine-mediated immunosuppression in the tumor microenvironment (TME) and activates the immune system to exert anti-tumor immune responses against cancer cells, which leads to tumor cell killing. A2AR and A2BR, G protein-coupled signaling receptors, are expressed on the cell surfaces of numerous immune cells. Adenosine is often overproduced by tumor cells and plays a key role in immunosuppression and tumor cell proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
    2.1.2 InChI
    InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)
    2.1.3 InChI Key
    BUXIAWLTBSXYSW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    W0ZE0NT8IF
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ab928

    2. 2239273-34-6

    3. Ab-928

    4. Etrumadenant

    5. 3-(2-amino-6-(1-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-1h-1,2,3-triazol-4-yl)pyrimidin-4-yl)-2-methylbenzonitrile

    6. Etrumadenant [usan]

    7. W0ze0nt8if

    8. 3-[2-amino-6-[1-[[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-1h-1,2,3-triazol-4-yl]-4-pyrimidinyl]-2-methylbenzonitrile

    9. Trumadenant

    10. Unii-w0ze0nt8if

    11. A2ar/a2br Antagonist-1

    12. Etrumadenant [inn]

    13. Etrumadenant [who-dd]

    14. Chembl4740383

    15. Schembl20401465

    16. Gtpl11154

    17. Bcp33220

    18. Ex-a3172

    19. Mfcd32263040

    20. Nsc823658

    21. S9608

    22. Who 11620

    23. Zb1610

    24. Akos037649091

    25. Ab928 ; Ab 928

    26. Nsc-823658

    27. Ac-36346

    28. Bs-16547

    29. Hy-129393

    30. Cs-0105184

    31. D81385

    32. Q66977586

    33. Benzonitrile, 3-[2-amino-6-[1-[[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-1h-1,2,3-triazol-4-yl]-4-pyrimidinyl]-2-methyl-

    2.4 Create Date
    2018-12-15
    3 Chemical and Physical Properties
    Molecular Weight 426.5 g/mol
    Molecular Formula C23H22N8O
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass426.19165736 g/mol
    Monoisotopic Mass426.19165736 g/mol
    Topological Polar Surface Area139 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity680
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1