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    Technical details about Seratrodast, learn more about the structure, uses, toxicity, action, side effects and more

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    Seratrodast

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: 112665-43-7, Bronica, Abbott 73001, 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid, Abt-001, Aa-2414
    Molecular Formula
    C22H26O4
    Molecular Weight
    354.4  g/mol
    InChI Key
    ZBVKEHDGYSLCCC-UHFFFAOYSA-N
    FDA UNII
    4U58JM421N
    Seratrodast (INN) is a thromboxane receptor antagonist used primarily in the treatment of asthma.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
    2.1.2 InChI
    InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
    2.1.3 InChI Key
    ZBVKEHDGYSLCCC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C
    2.2 Other Identifiers
    2.2.1 UNII
    4U58JM421N
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic Acid

    2. Aa 2414

    3. Aa-2414

    4. Abt-001

    2.3.2 Depositor-Supplied Synonyms

    1. 112665-43-7

    2. Bronica

    3. Abbott 73001

    4. 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic Acid

    5. Abt-001

    6. Aa-2414

    7. Abbott-73001

    8. Aa 2414

    9. (+-)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic Acid

    10. A-73001

    11. 103185-78-0

    12. Nsc-759640

    13. 4u58jm421n

    14. Ncgc00181296-01

    15. Dsstox_cid_1397

    16. Dsstox_rid_76138

    17. Dsstox_gsid_21397

    18. Seratrodast [usan:inn]

    19. Abt 001

    20. (+/-)-2,4,5-trimethyl-3,6-dioxo-zeta-phenyl-1,4-cyclohexadiene-1-heptanoic Acid

    21. Bronica (tn)

    22. Ccris 8939

    23. Cas-112665-43-7

    24. A 73001

    25. Unii-4u58jm421n

    26. Seratrodast (jan/usan/inn)

    27. 7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic Acid

    28. Seratrodast- Bio-x

    29. Seratrodast [mi]

    30. Seratrodast [inn]

    31. Seratrodast [jan]

    32. Seratrodast [usan]

    33. (+-)-2,4,5-trimethyl-3,6-dioxo-zeta-phenyl-1,4-cyclohexadiene-1-heptanoic Acid

    34. Benzeneheptanoic Acid, Zeta-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (+-)-

    35. Seratrodast [mart.]

    36. Schembl98402

    37. Seratrodast [who-dd]

    38. Mls006012011

    39. Dtxsid4021397

    40. Chebi:32126

    41. Seratrodast, >=98% (hplc)

    42. Hms3264k16

    43. Hms3748i13

    44. Pharmakon1600-01502336

    45. Act02647

    46. Bcp08860

    47. Hy-b0774

    48. Tox21_112774

    49. Mfcd00875701

    50. Nsc759640

    51. S2072

    52. Stl556121

    53. (+/-)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic Acid

    54. Akos015911825

    55. Seratrodast(aa-2414, Abt-001)

    56. Tox21_112774_1

    57. Ccg-207903

    58. Db06739

    59. Nsc 759640

    60. 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)heptanoic Acid

    61. 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)heptanoic Acid

    62. Ncgc00181296-02

    63. As-12945

    64. Bs164397

    65. Smr002530529

    66. Ft-0631064

    67. D01123

    68. Ab01563274_01

    69. 665s437

    70. A802627

    71. L001973

    72. Sr-01000944172

    73. J-002813

    74. Q7452735

    75. Sr-01000944172-1

    76. 6-(6-carboxy-1-phenylhexyl)-2,3,5-trimethylbenzoquinone

    77. 7-(3,5,6-trimethyl-1,4-benzoquinone-2-yl)-7-phenylheptanoic Acid

    78. 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadienyl)heptanoic Acid

    79. 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)heptanoic Acid

    80. (+/-)-2,4,5-trimethyl-3,6-dioxo-.zeta.-phenyl-1,4-cyclohexadiene-1-heptanoic Acid

    81. 7-phenyl-7-[2,4,5-trimethyl-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]heptanoic Acid

    82. Benzeneoctanoic Acid,h-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-

    83. 103186-19-2

    84. Benzeneheptanoic Acid, .zeta.-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (+/-)-

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 354.4 g/mol
    Molecular Formula C22H26O4
    XLogP34.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass354.18310931 g/mol
    Monoisotopic Mass354.18310931 g/mol
    Topological Polar Surface Area71.4 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity633
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Asthmatic Agents

    Drugs that are used to treat asthma. (See all compounds classified as Anti-Asthmatic Agents.)

    Anti-Inflammatory Agents, Non-Steroidal

    Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)

    Prostaglandin Antagonists

    Compounds that inhibit the action of prostaglandins. (See all compounds classified as Prostaglandin Antagonists.)

    4.2 ATC Code

    R - Respiratory system

    R03 - Drugs for obstructive airway diseases

    R03D - Other systemic drugs for obstructive airway diseases

    R03DX - Other systemic drugs for obstructive airway diseases

    R03DX06 - Seratrodast

    4.3 Metabolism/Metabolites

    Seratrodast has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid.

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

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