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    Amcenestrant

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Sar439859, 2114339-57-8, Sar-439859, Amcenestrant [inn], Amcenestrant [usan], Tbf1nhy02o
    Molecular Formula
    C31H30Cl2FNO3
    Molecular Weight
    554.5  g/mol
    InChI Key
    KISZAGQTIXIVAR-VWLOTQADSA-N
    FDA UNII
    TBF1NHY02O
    Amcenestrant is an orally available, nonsteroidal selective estrogen receptor degrader/downregulator (SERD), with potential antineoplastic activity. Upon oral administration, amcenestrant specifically targets and binds to the estrogen receptor (ER) and induces a conformational change that promotes ER degradation. This prevents ER-mediated signaling and inhibits both the growth and survival of ER-expressing cancer cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1
    2.1.3 InChI Key
    KISZAGQTIXIVAR-VWLOTQADSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OC5CCN(C5)CCCF
    2.1.5 Isomeric SMILES
    C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)O[C@H]5CCN(C5)CCCF
    2.2 Other Identifiers
    2.2.1 UNII
    TBF1NHY02O
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Sar439859

    2. 2114339-57-8

    3. Sar-439859

    4. Amcenestrant [inn]

    5. Amcenestrant [usan]

    6. Tbf1nhy02o

    7. (s)-8-(2,4-dichlorophenyl)-9-(4-((1-(3-fluoropropyl)pyrrolidin-3-yl)oxy)phenyl)-6,7-dihydro-5h-benzo[7]annulene-3-carboxylic Acid

    8. 6-(2,4-dichlorophenyl)-5-[4-[(3s)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7h-benzo[7]annulene-2-carboxylic Acid

    9. 8-(2,4-dichlorophenyl)-9-[4-[[(3s)-1-(3-fluoropropyl)-3-pyrrolidinyl]oxy]phenyl]-6,7-dihydro-5h-benzocycloheptene-3-carboxylic Acid

    10. 5h-benzocycloheptene-3-carboxylic Acid, 8-(2,4-dichlorophenyl)-9-(4-(((3s)-1-(3-fluoropropyl)-3-pyrrolidinyl)oxy)phenyl)-6,7-dihydro-

    11. 6-(2,4-dichlorophenyl)-5-[4-[(3~{s})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{h}-benzo[7]annulene-2-carboxylic Acid

    12. 8-(2,4-dichlorophenyl)-9-(4-(((3s)-1-(3-fluoropropyl)-3-pyrrolidinyl)oxy)phenyl)-6,7-dihydro-5h-benzocycloheptene-3-carboxylic Acid

    13. Unii-tbf1nhy02o

    14. Amcenestrant [jan]

    15. Amcenestrant [who-dd]

    16. Chembl4475463

    17. Schembl19131426

    18. Us9714221, Example 51

    19. Bdbm263716

    20. Ex-a4678

    21. Nsc827675

    22. S9609

    23. Who 11312

    24. Nsc-827675

    25. Hy-133017

    26. Cs-0109407

    27. Q66885452

    28. 8-(2,4-dichlorophenyl)-9-(4-(((3s)-1-(3-fluoropropyl)pyrrolidin-3-yl)oxy)phenyl)-6,7-dihydro-5h-benzo(7)annulene-3-carboxylic Acid

    29. L5b

    2.4 Create Date
    2017-10-07
    3 Chemical and Physical Properties
    Molecular Weight 554.5 g/mol
    Molecular Formula C31H30Cl2FNO3
    XLogP35.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass553.1586774 g/mol
    Monoisotopic Mass553.1586774 g/mol
    Topological Polar Surface Area49.8 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity832
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1