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    Ciforadenant

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Cpi-444, 1202402-40-1, V81444, Ciforadenant [inn], Cpi444, V-81444
    Molecular Formula
    C20H21N7O3
    Molecular Weight
    407.4  g/mol
    InChI Key
    KURQKNMKCGYWRJ-HNNXBMFYSA-N
    FDA UNII
    8KFO2187CP
    Ciforadenant is a small molecule immune checkpoint inhibitor of the adenosine A2A receptor (ADORA2A) with potential antineoplastic activity. Upon oral administration, ciforadenant binds to adenosine A2A receptors expressed on the surface of immune cells, including T-lymphocytes, natural killer (NK) cells, macrophages and dendritic cells (DCs). This prevents tumor-released adenosine from interacting with the A2A receptors on these key immune surveillance cells, thereby abrogating adenosine-induced immunosuppression in the tumor microenvironment. This may stimulate anti-tumor immune responses, resulting in tumor regression.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-(5-methylfuran-2-yl)-3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine
    2.1.2 InChI
    InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1
    2.1.3 InChI Key
    KURQKNMKCGYWRJ-HNNXBMFYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)COC5CCOC5
    2.1.5 Isomeric SMILES
    CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)CO[C@H]5CCOC5
    2.2 Other Identifiers
    2.2.1 UNII
    8KFO2187CP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (s)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3h-(1,2,3)triazolo(4,5-d)pyrimidin-5-amine

    2. Cpi-444

    2.3.2 Depositor-Supplied Synonyms

    1. Cpi-444

    2. 1202402-40-1

    3. V81444

    4. Ciforadenant [inn]

    5. Cpi444

    6. V-81444

    7. Ciforadenant [usan]

    8. 8kfo2187cp

    9. (s)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

    10. 7-(5-methyl-2-furanyl)-3-[[6-[[[(3s)-tetrahydro-3-furanyl]oxy]methyl]-2-pyridinyl]methyl]-3h-1,2,3-triazolo[4,5-d]pyrimidin-5-amine

    11. Ciforadenant (usan)

    12. 3h-1,2,3-triazolo(4,5-d)pyrimidin-5-amine, 7-(5-methyl-2-furanyl)-3-((6-((((3s)-tetrahydro-3-furanyl)oxy)methyl)-2-pyridinyl)methyl)-

    13. 7-(5-methylfuran-2-yl)-3-[[6-[[(3s)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine

    14. Cpi 444

    15. (s)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3h-(1,2,3)triazolo(4,5-d)pyrimidin-5-amine

    16. Ciforadenant [usan:inn]

    17. Unii-8kfo2187cp

    18. V 81444

    19. Ciforadenant [who-dd]

    20. Schembl536782

    21. Chembl4297184

    22. Gtpl10190

    23. Amy16758

    24. Bcp20881

    25. Ex-a1716

    26. Bdbm50553404

    27. Nsc801812

    28. S6646

    29. Who 10767

    30. Akos037647889

    31. Cs-7627

    32. Nsc-801812

    33. V81444;triazolo-pyramidine Derivative

    34. As-75173

    35. Hy-101978

    36. D11547

    37. A901713

    38. (s)-7-(5-methylfuran-2-yl)-3-((6-((tetrahydrofuran-3-yloxy)methyl)pyridin-2-yl)methyl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

    39. 3-((6-(((s)-tetrahydrofuran-3-yloxy)methyl)pyridin-2-yl)methyl)-7-(5-methylfuran-2-yl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

    40. 7-(5-methylfuran-2-yl)-3-[(6-{[(3s)-oxolan-3-yloxy]methyl}pyridin-2-yl)methyl]-3h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

    2.4 Create Date
    2010-01-11
    3 Chemical and Physical Properties
    Molecular Weight 407.4 g/mol
    Molecular Formula C20H21N7O3
    XLogP30.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count6
    Exact Mass407.17058756 g/mol
    Monoisotopic Mass407.17058756 g/mol
    Topological Polar Surface Area127 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity573
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1