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    S1p receptor agonist 1

    PharmaCompass
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    2D Structure
    Also known as: Icanbelimod, 1514888-56-2, S1p-receptor-agonist-1, Icanbelimod [inn], Yun88562, Ar507630
    Molecular Formula
    C23H24FN3O3
    Molecular Weight
    409.5  g/mol
    InChI Key
    YBIFMTGYWXNIRZ-UHFFFAOYSA-N
    FDA UNII
    J055N05PGQ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29)
    2.1.3 InChI Key
    YBIFMTGYWXNIRZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC(=C(C=C3)CN4CC(C4)C(=O)O)F
    2.2 Other Identifiers
    2.2.1 UNII
    J055N05PGQ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Icanbelimod

    2. 1514888-56-2

    3. S1p-receptor-agonist-1

    4. Icanbelimod [inn]

    5. Yun88562

    6. Ar507630

    7. Ar-507630

    8. J055n05pgq

    9. 1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic Acid

    10. 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)methyl)-3-azetidine Carboxylic Acid

    11. 1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic Acid

    12. 3-azetidinecarboxylic Acid, 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)methyl)-

    13. 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4- Oxadiazol-3-yl)phenyl)methyl)azetidine-3-carboxylic Acid

    14. 1-[(2-fluoro-4-{5-[4-(2-methylpropyl)phenyl]-1,2,4- Oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic Acid

    15. 7i4

    16. S1p-agonist-1

    17. Unii-j055n05pgq

    18. Chembl4097139

    19. Schembl16591177

    20. Gtpl12098

    21. Bcp31070

    22. Ex-a2486

    23. Akos037515529

    24. Cs-6254

    25. Compound 2 [wo2015039587a1]

    26. Ms-27049

    27. Hy-101265

    28. F85514

    29. 1-(2-fluoro-4-(5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic Acid

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 409.5 g/mol
    Molecular Formula C23H24FN3O3
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area79.5
    Heavy Atom Count30
    Formal Charge0
    Complexity578
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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