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    LYC-55716

    DEVELOPMENTS

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    2D Structure
    Also known as: 2055536-64-4, Lyc-55716, Cintirorgon [inn], Lpn433p0ea, 3-[(2s)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid, Chembl4472508
    Molecular Formula
    C27H23F6NO6S
    Molecular Weight
    603.5  g/mol
    InChI Key
    GULSIMHVQYBADX-FQEVSTJZSA-N
    FDA UNII
    LPN433P0EA
    Cintirorgon is an orally bioavailable agonist of retinoic acid-related orphan receptor gamma (RORg), with potential immunomodulatory and antineoplastic activities. Upon oral administration of cintirorgon, this agent selectively binds to the nuclear receptor transcription factor RORg, forming a receptor complex that translocates to the nucleus, and binds to ROR response elements (ROREs), enhancing the function, proliferation and survival of type 17 T-cells, including Th17 (helper T-cells) and Tc17 (cytotoxic T-cells). This may increase the expression of co-stimulatory molecules and decrease the expression of co-inhibitory molecules on T-cells leading to increased production of cytokines and chemokines by T-cells, decreased proliferation of regulatory T-cells (Tregs), and abrogation of tumor-induced immunosuppression. This ultimately induces a T-cell-mediated immune response against cancer cells and leads to a reduction in tumor cell growth. RORg, the nuclear receptor transcription factor that is involved in Th17/Tc17 differentiation, plays a key role in immune activation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
    2.1.2 InChI
    InChI=1S/C27H23F6NO6S/c1-26(2,24(35)36)13-20-14-34(41(37,38)21-5-3-4-17(11-21)27(31,32)33)22-10-15(6-7-23(22)39-20)16-8-18(28)12-19(9-16)40-25(29)30/h3-12,20,25H,13-14H2,1-2H3,(H,35,36)/t20-/m0/s1
    2.1.3 InChI Key
    GULSIMHVQYBADX-FQEVSTJZSA-N
    2.1.4 Canonical SMILES
    CC(C)(CC1CN(C2=C(O1)C=CC(=C2)C3=CC(=CC(=C3)F)OC(F)F)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)C(=O)O
    2.1.5 Isomeric SMILES
    CC(C)(C[C@H]1CN(C2=C(O1)C=CC(=C2)C3=CC(=CC(=C3)F)OC(F)F)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    LPN433P0EA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2h-1,4-benzoxazine-2-propanoic Acid, 6-(3-(difluoromethoxy)-5-fluorophenyl)-3,4-dihydro-alpha,alpha-dimethyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)-, (2s)-

    2. 3-((2s)-6-(3-(difluoromethoxy)-5-fluorophenyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2h-1,4-benzoxazin-2-yl)-2,2-dimethylpropanoic Acid

    3. Lyc-55716

    2.3.2 Depositor-Supplied Synonyms

    1. 2055536-64-4

    2. Lyc-55716

    3. Cintirorgon [inn]

    4. Lpn433p0ea

    5. 3-[(2s)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic Acid

    6. Chembl4472508

    7. Lyc55716

    8. Unii-lpn433p0ea

    9. Cintirorgon [who-dd]

    10. Cintirorgon (lyc-55716)

    11. Schembl18302870

    12. Gtpl10045

    13. Bcp28882

    14. Ex-a2635

    15. Bdbm50515653

    16. Nsc803601

    17. S8860

    18. Cs-7496

    19. Nsc-803601

    20. Lyc-55716lyc-55716

    21. Ac-36326

    22. Compound 32j [wo2016201225a1]

    23. Hy-104037

    24. A16863

    25. F78355

    26. Lyc 55716;lyc55716; Lyc-55716

    27. (s)-3-(6-(3-(difluoromethoxy)-5-fluorophenyl)-4-(3-(trifluoromethyl)phenylsulfonyl)-3,4-dihydro-2h-benzo[b][1,4]oxazin-2-yl)-2,2-dimethylpropanoic Acid

    28. 2h-1,4-benzoxazine-2-propanoic Acid, 6-(3-(difluoromethoxy)-5-fluorophenyl)-3,4-dihydro-alpha,alpha-dimethyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)-, (2s)-

    29. 3-((2s)-6-(3-(difluoromethoxy)-5-fluorophenyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2h-1,4-benzoxazin-2-yl)-2,2-dimethylpropanoic Acid

    2.4 Create Date
    2017-02-18
    3 Chemical and Physical Properties
    Molecular Weight 603.5 g/mol
    Molecular Formula C27H23F6NO6S
    XLogP36.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count8
    Exact Mass603.11502760 g/mol
    Monoisotopic Mass603.11502760 g/mol
    Topological Polar Surface Area102 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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