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    LNS8801

    DEVELOPMENTS

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

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    2D Structure
    Also known as: Gpr30 agonist, g-1, G-1, 881639-98-1, Lns8801, Lns-8801, Tfs4qe36zg
    Molecular Formula
    C21H18BrNO3
    Molecular Weight
    412.3  g/mol
    InChI Key
    VHSVKVWHYFBIFJ-HKZYLEAXSA-N
    FDA UNII
    TFS4QE36ZG
    G Protein-coupled Estrogen Receptor Agonist LNS8801 is an orally bioavailable selective agonist of the G protein-coupled estrogen receptor (G protein-coupled estrogen receptor 1; GPER; GPER1; GPR30), with potential immunomodulating and antineoplastic activities. Upon oral administration, LNS8801 targets, binds to and activates GPER. This activates GPER-mediated signaling and suppresses the expression of various tumor-associated genes, such as c-Myc and programmed cell death-ligand 1 (PD-L1). This leads to an inhibition of tumor cell proliferation. GPER activation may also induce immune memory. GPER is a membrane protein and a member of the G-protein coupled receptors (GPCRs) that are widely distributed in various tissues. GPER is a tumor suppressor in a wide range of cell cancer types.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
    2.1.2 InChI
    InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
    2.1.3 InChI Key
    VHSVKVWHYFBIFJ-HKZYLEAXSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C4=CC5=C(C=C4Br)OCO5
    2.1.5 Isomeric SMILES
    CC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC5=C(C=C4Br)OCO5
    2.2 Other Identifiers
    2.2.1 UNII
    TFS4QE36ZG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)ethanone

    2. G-1 Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. Gpr30 Agonist, G-1

    2. G-1

    3. 881639-98-1

    4. Lns8801

    5. Lns-8801

    6. Tfs4qe36zg

    7. Y3v5bv7okm

    8. G 1 (anti-tumor Agent)

    9. Chembl569766

    10. 1-[(3as,4r,9br)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-8-yl]ethanone

    11. G1

    12. 925419-53-0

    13. Ethanone, 1-((3as,4r,9br)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)-

    14. G-1 Cpd

    15. Sr-01000506928

    16. Gper Agonist

    17. Unii-tfs4qe36zg

    18. Unii-y3v5bv7okm

    19. G 1 (gper Agonist)

    20. Gtpl1014

    21. Schembl12700948

    22. Cid_3136849

    23. Cid_5322399

    24. Chebi:156296

    25. Hms3414a07

    26. Hms3650i22

    27. Hms3678a07

    28. Ml051

    29. Ex-a3642

    30. Zinc4172149

    31. Bdbm50303803

    32. Stk330808

    33. Akos015969580

    34. 1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)ethanone

    35. Hy-107216

    36. Cs-0027669

    37. Unm000000675701

    38. Unm000011063001

    39. Sr-01000506928-1

    40. Sr-01000506928-3

    41. Q27077759

    42. G 1 (g Protein-coupled Estrogen Receptor Agonist)

    43. (+/-)-1-[(3ar*,4s*,9bs*)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-8-yl]- Ethanone

    44. 1-((3as,4r,9br)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-8-yl)ethanone

    45. 1-[4-(6-bromo-benzo[1,3]dioxol-5-yl)-3-alpha-4,5,9-beta-tetrahydro-3h-cyclopenta[c]quinolin-8-yl]-ethanone

    46. Ethanone, 1-((3ar,4s,9bs)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)-, Rel-

    2.4 Create Date
    2006-01-19
    3 Chemical and Physical Properties
    Molecular Weight 412.3 g/mol
    Molecular Formula C21H18BrNO3
    XLogP34.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass411.04701 g/mol
    Monoisotopic Mass411.04701 g/mol
    Topological Polar Surface Area47.6 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity596
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1