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    Cenerimod

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    INTERMEDIATES

    DIGITAL CONTENT

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    2D Structure
    Also known as: 1262414-04-9, Act-334441, Cenerimod [inn], Cenerimod [usan], (s)-3-(4-(5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)propane-1,2-diol, Act334441
    Molecular Formula
    C25H31N3O5
    Molecular Weight
    453.5  g/mol
    InChI Key
    KJKKMMMRWISKRF-FQEVSTJZSA-N
    FDA UNII
    Y333RS1786
    Cenerimod has been used in trials studying the treatment of Systemic Lupus Erythematosus.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
    2.1.2 InChI
    InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1
    2.1.3 InChI Key
    KJKKMMMRWISKRF-FQEVSTJZSA-N
    2.1.4 Canonical SMILES
    CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OCC(CO)O
    2.1.5 Isomeric SMILES
    CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OC[C@H](CO)O
    2.2 Other Identifiers
    2.2.1 UNII
    Y333RS1786
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2s)-3-(4-(5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-1,2-propanediol

    2.3.2 Depositor-Supplied Synonyms

    1. 1262414-04-9

    2. Act-334441

    3. Cenerimod [inn]

    4. Cenerimod [usan]

    5. (s)-3-(4-(5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)propane-1,2-diol

    6. Act334441

    7. Y333rs1786

    8. (s)-3-((4-(5-(2-cyclopentyl-6-methoxypyridin-4-yl)(1,2,4)oxadiazol-3-yl)-2-ethyl-6-methylphenyl)oxy)propane-1,2-diol

    9. 1,2-propanediol, 3-(4-(5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-, (2s)-

    10. (2~{s})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol

    11. (2s)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol

    12. 1,2-propanediol, 3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-, (2s)-

    13. Unii-y333rs1786

    14. (2s)-3-(4-(5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)propane-1,2-diol

    15. Cenerimod (usan/inn)

    16. Cenerimod [usan:inn]

    17. Cenerimod [who-dd]

    18. Act-334441; Cenerimod

    19. Gtpl9824

    20. Schembl2671193

    21. Chembl4297505

    22. Ex-a2557

    23. Mfcd30530772

    24. Zinc167253016

    25. Cs-6364

    26. Db12705

    27. Ac-36137

    28. As-35045

    29. Hy-17606

    30. D11283

    31. Q27294201

    32. (2s)-3-(4-(5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-1,2-propanediol

    33. Jer

    2.4 Create Date
    2011-02-22
    3 Chemical and Physical Properties
    Molecular Weight 453.5 g/mol
    Molecular Formula C25H31N3O5
    XLogP34.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass453.22637110 g/mol
    Monoisotopic Mass453.22637110 g/mol
    Topological Polar Surface Area111 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity592
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1