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    Endoxifen

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: 112093-28-4, Z-endoxifen, 4-hydroxy-n-desmethyltamoxifen, Endoxifen z-isomer, N-desmethyl-4-hydroxytamoxifen, (z)-endoxifen
    Molecular Formula
    C25H27NO2
    Molecular Weight
    373.5  g/mol
    InChI Key
    MHJBZVSGOZTKRH-IZHYLOQSSA-N
    FDA UNII
    46AF8680RC
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
    2.1.2 InChI
    InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
    2.1.3 InChI Key
    MHJBZVSGOZTKRH-IZHYLOQSSA-N
    2.1.4 Canonical SMILES
    CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3
    2.1.5 Isomeric SMILES
    CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    46AF8680RC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-hydroxy-n-demethyltamoxifen

    2. 4-hydroxy-n-desmethyltamoxifen

    3. 4-hydroxy-n-desmethyltamoxifen, (z)-isomer

    4. Z-endoxifen

    2.3.2 Depositor-Supplied Synonyms

    1. 112093-28-4

    2. Z-endoxifen

    3. 4-hydroxy-n-desmethyltamoxifen

    4. Endoxifen Z-isomer

    5. N-desmethyl-4-hydroxytamoxifen

    6. (z)-endoxifen

    7. 110025-28-0

    8. (z)-4-hydroxy-n-desmethyl Tamoxifen (mixture Of Isomers)

    9. 4ohndtam

    10. Nsc-749798

    11. N-desmethyl-4-hydroxy Tamoxifen (approx. 1:1 E/z Mixture)

    12. 4-hydroxy-n-desmethyl-tamoxifen

    13. Chebi:80555

    14. 46af8680rc

    15. 4-[(z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

    16. (z)-4-hydroxy-n-desmethyl Tamoxifen (contains Up To 10% E Isomer)

    17. Unii-46af8680rc

    18. 4-hydroxy-n-desmethyltamoxifen, (z)-isomer

    19. 4-hydroxy-n-desmethyl Tamoxifen

    20. (z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol

    21. Endoxifenz-isomer

    22. Phenol, 4-((1z)-1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenyl-1-buten-1-yl)-

    23. Endoxifen(e/z=1:1)

    24. Endoxifen [who-dd]

    25. Chembl1093458

    26. Schembl10107920

    27. Gtpl10203

    28. Dtxsid80149880

    29. Ex-a645

    30. Phenol, 4-[(1z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-

    31. Bcp15866

    32. Ex-a1970

    33. 4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

    34. Bdbm50435003

    35. Hy-18719e

    36. Nsc746494

    37. Nsc749798

    38. Nsc777380

    39. Zinc22056306

    40. Nsc 749798

    41. Nsc-746494

    42. Nsc-777380

    43. Ncgc00386714-01

    44. Ac-36810

    45. Be172975

    46. Bs-42369

    47. B7481

    48. Cs-0028594

    49. (z)-4-hydroxy-n-desmethyl Tamoxifen (endoxifen)

    50. A894656

    51. N-desmethyl-4-hydroxytamoxifen, Mixture Of Isomers

    52. 4-hydroxy-n-desmethyl Tamoxifen ((e/z)-endoxifen)

    53. J-002363

    54. W-200834

    55. Q27149598

    56. N-desmethyl-4-hydroxy Tamoxifen(approx. 1:1 E/z Mixture)

    57. (z)-4-hydroxy-n-desmethyl Tamoxifen(contains Up To 10% E Isomer)

    58. (e/z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol

    59. (z)-4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol

    60. 4-[(~{z})-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

    61. N-desmethyl-4-hydroxytamoxifen, Mixture Of Isomers, Analytical Standard

    62. (e/z)-4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-phenol

    63. 4-[(1z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

    64. N-methyl-2-[4-[(e)-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenoxy]ethanamine

    65. Phenol, 4-(1-(4-(2-(methylamino)ethoxy]phenyl)-2-phenyl-1-butenyl)-, (z)-

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 373.5 g/mol
    Molecular Formula C25H27NO2
    XLogP36.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count8
    Exact Mass373.204179104 g/mol
    Monoisotopic Mass373.204179104 g/mol
    Topological Polar Surface Area41.5 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity467
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    Endoxifen has known human metabolites that include Endoxifen O-glucuronide and Endoxifen O-sulfate.

    Endoxifen is a known human metabolite of 4-Hydroxytamoxifen and N-Desmethyltamoxifen.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560