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    Relacorilant

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: 1496510-51-0, Cort125134, Cort-125134, Relacorilant [inn], Relacorilant [who-dd], Cort 125134
    Molecular Formula
    C27H22F4N6O3S
    Molecular Weight
    586.6  g/mol
    InChI Key
    WANIDIGFXJFFEL-SANMLTNESA-N
    FDA UNII
    2158753C7E
    Relacorilant is an orally available antagonist of the glucocorticoid receptor (GR), with potential antineoplastic activity. Upon administration, relacorilant competitively binds to and blocks GRs. This inhibits the activity of GRs, and prevents both the translocation of the ligand-GR complexes to the nucleus and gene expression of GR-associated genes. This decreases the negative effects that result from excess levels of endogenous glucocorticoids, like those seen when tumors overproduce glucocorticoids. In addition, by binding to GRs and preventing their activity, inhibition with CORT125134 also inhibits the proliferation of GR-overexpressing cancer cells. GRs are overexpressed in certain tumor cell types and promote tumor cell proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone
    2.1.2 InChI
    InChI=1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1
    2.1.3 InChI Key
    WANIDIGFXJFFEL-SANMLTNESA-N
    2.1.4 Canonical SMILES
    CN1C=C(C=N1)S(=O)(=O)N2CCC3=CC4=C(CC3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)F
    2.1.5 Isomeric SMILES
    CN1C=C(C=N1)S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)F
    2.2 Other Identifiers
    2.2.1 UNII
    2158753C7E
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. ((4ar)-1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)methanone

    2. Cort125134

    3. Methanone, ((4ar)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)-

    2.3.2 Depositor-Supplied Synonyms

    1. 1496510-51-0

    2. Cort125134

    3. Cort-125134

    4. Relacorilant [inn]

    5. Relacorilant [who-dd]

    6. Cort 125134

    7. Chembl4068611

    8. Relacorilant (usan)

    9. 2158753c7e

    10. Relacorilant [usan]

    11. [(4ar)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone

    12. Methanone, [(4ar)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-[(1-methyl-1h-pyrazol-4-yl)sulfonyl]-4ah-pyrazolo[3,4-g]isoquinolin-4a-yl][4-(trifluoromethyl)-2-pyridinyl]-

    13. ((4ar)-1-(4-fluorophenyl)-6-(1-methyl-1h-pyrazole-4-sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone

    14. Methanone, ((4ar)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)-

    15. (r)-(1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone

    16. (r)-(1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone

    17. Relacorilant [usan:inn]

    18. Schembl15454999

    19. Dtxsid801099345

    20. Unii-2158753c7e

    21. Ex-a4253

    22. Bdbm50265673

    23. Nsc812727

    24. Zinc141949519

    25. Db14976

    26. Nsc-812727

    27. Ac-36530

    28. Cort 125134cort 125134

    29. Hy-109042

    30. Cs-0031484

    31. J3.651.009i

    32. D11336

    33. F78015

    34. A936317

    35. ((4ar)-1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)methanone

    36. (r)-(1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1h-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone

    2.4 Create Date
    2014-03-10
    3 Chemical and Physical Properties
    Molecular Weight 586.6 g/mol
    Molecular Formula C27H22F4N6O3S
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count5
    Exact Mass586.14102241 g/mol
    Monoisotopic Mass586.14102241 g/mol
    Topological Polar Surface Area111 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity1140
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1