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    Ebastine

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

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    MARKET PLACE

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    2D Structure
    Also known as: 90729-43-4, Kestine, Ebastel, Ebastin, Kestin, Bactil
    Molecular Formula
    C32H39NO2
    Molecular Weight
    469.7  g/mol
    InChI Key
    MJJALKDDGIKVBE-UHFFFAOYSA-N
    FDA UNII
    TQD7Q784P1
    Ebastine is under investigation for the treatment of Irritable Bowel Syndrome (IBS). Ebastine has been investigated for the treatment of Urticaria.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one
    2.1.2 InChI
    InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
    2.1.3 InChI Key
    MJJALKDDGIKVBE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    TQD7Q784P1
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine

    2. Bactil

    3. Busidril

    4. Ebastel

    5. Evastel

    6. Kestin

    7. Kestine

    8. Las W-090

    2.3.2 Depositor-Supplied Synonyms

    1. 90729-43-4

    2. Kestine

    3. Ebastel

    4. Ebastin

    5. Kestin

    6. Bactil

    7. Las W-090

    8. Rp 64305

    9. 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one

    10. Las-w-090

    11. 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

    12. Las-w 090;rp64305

    13. Rp-64305

    14. Chembl305660

    15. Tqd7q784p1

    16. 4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-(tert-butyl)phenyl)butan-1-one

    17. Rp64305

    18. Ncgc00164603-01

    19. Evastel

    20. Dsstox_cid_26472

    21. Dsstox_rid_81644

    22. Dsstox_gsid_46472

    23. Ebastinum [latin]

    24. Ebastina [spanish]

    25. Ebastina

    26. Ebastinum

    27. Estivan

    28. Bastel

    29. Cas-90729-43-4

    30. Unii-tqd7q784p1

    31. Ebastine [usan:inn:ban]

    32. 4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one

    33. 4-[4-(benzhydryloxy)piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-one

    34. 4-diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine

    35. Las-w 090

    36. No-sedat

    37. Kestine (tn)

    38. Mfcd00865661

    39. 4'-tert-butyl-4-(4-(diphenylmethoxy)piperidino)butyrophenone

    40. Ebastine [usan]

    41. Ebastine [inn]

    42. Ebastine [jan]

    43. Ebastine [mi]

    44. 4-(4-benzhydryloxy-1-piperidyl)-1-(4-tert-butylphenyl)butan-1-one

    45. Ebastine [mart.]

    46. Ebastine [who-dd]

    47. 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-1-butanone

    48. Schembl18467

    49. Ebastine [ep Impurity]

    50. Ebastine (jp17/usan/inn)

    51. Ebastine [ep Monograph]

    52. Dtxsid6046472

    53. Bdbm22873

    54. Chebi:31528

    55. Hms3261i03

    56. Hms3887c19

    57. Bcp08300

    58. Hy-b0674

    59. Zinc3781952

    60. Tox21_112225

    61. Tox21_500361

    62. Bbl029069

    63. Ebastine, >=98% (hplc), Solid

    64. S4262

    65. Stk624411

    66. Akos005557491

    67. Tox21_112225_1

    68. Ccg-221665

    69. Db11742

    70. Ks-1349

    71. Lp00361

    72. Sdccgsbi-0633701.p001

    73. 1-butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-

    74. Ncgc00164603-02

    75. Ncgc00164603-04

    76. Ncgc00164603-05

    77. Ncgc00164603-11

    78. Ncgc00261046-01

    79. Ac-15213

    80. Ac-30629

    81. Be164400

    82. Db-057220

    83. E0925

    84. Ft-0630975

    85. W-090

    86. A14946

    87. C77079

    88. D01478

    89. Ab01325291-02

    90. 729e434

    91. A843625

    92. Sr-01000883997

    93. Q-201053

    94. Q2327739

    95. Sr-01000883997-1

    96. 4-diphenylmethoxy-1[3-(4-tert-butylbenzoyl)propyl]-piperidine

    97. Ebastine, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 469.7 g/mol
    Molecular Formula C32H39NO2
    XLogP37.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count10
    Exact Mass469.298079487 g/mol
    Monoisotopic Mass469.298079487 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity594
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Histamine H1 Antagonists

    Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood. (See all compounds classified as Histamine H1 Antagonists.)

    4.2 ATC Code

    R06AX22

    S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg | Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI:10.5281/zenodo.4587355

    R - Respiratory system

    R06 - Antihistamines for systemic use

    R06A - Antihistamines for systemic use

    R06AX - Other antihistamines for systemic use

    R06AX22 - Ebastine

    4.3 Metabolism/Metabolites

    Ebastine has known human metabolites that include 4-(4-tert-butylphenyl)-4-oxobutanal and Deslakylebastine.

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