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    Chemistry

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    Also known as: 705260-08-8, Zontivity, Sch 530348, Vorapaxar sulfate [usan], Vorapaxar monosulfate, Chebi:83314
    Molecular Formula
    C29H35FN2O8S
    Molecular Weight
    590.7  g/mol
    InChI Key
    NQRYCIGCIAWEIC-CKLVGUEFSA-N
    FDA UNII
    IN66038E6C
    Vorapaxar Sulfate
    1 2D Structure

    Vorapaxar Sulfate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric acid
    2.1.2 InChI
    InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1
    2.1.3 InChI Key
    NQRYCIGCIAWEIC-CKLVGUEFSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C.OS(=O)(=O)O
    2.1.5 Isomeric SMILES
    CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C.OS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    IN66038E6C
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Sch 530348

    2. Sch-530348

    3. Sch530348

    4. Vorapaxar

    5. Zontivity

    2.3.2 Depositor-Supplied Synonyms

    1. 705260-08-8

    2. Zontivity

    3. Sch 530348

    4. Vorapaxar Sulfate [usan]

    5. Vorapaxar Monosulfate

    6. Chebi:83314

    7. In66038e6c

    8. Vorapaxar (sulfate)

    9. Ethyl N-[(1r,3ar,4ar,6r,8ar,9s,9as)-9-[(e)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1h-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric Acid

    10. Unii-in66038e6c

    11. Zontivity (tn)

    12. Carbamic Acid, N-((1r,3ar,4ar,6r,8ar,9s,9as)-9-((1e)-2-(5-(3-fluorophenyl)-2-pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, Ethyl Ester, Sulfate (1:1)

    13. Carbamic Acid, N-[(1r,3ar,4ar,6r,8ar,9s,9as)-9-[(1e)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, Ethyl Ester, Sulfate (1:1)

    14. Sch 530348 Sulfate

    15. Vorapaxar Sulfate [mi]

    16. Vorapaxar Sulfate (jan/usan)

    17. Vorapaxar Sulfate [jan]

    18. Chembl2107386

    19. Dtxsid60990731

    20. Vorapaxar Sulfate [vandf]

    21. Sch 530348 H2so4 Salt

    22. Vorapaxar Sulfate [who-dd]

    23. Amy32612

    24. Ex-a1149

    25. Hy-10119a

    26. Mfcd16038877

    27. Akos030524402

    28. Vorapaxar Sulfate [orange Book]

    29. As-35235

    30. Ethyl ((1r,3ar,4ar,6r,8ar,9s,9as)-9-((e)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl)carbamate Sulfate

    31. Cs-0002462

    32. D09766

    33. Sch 530348 Sulfate; Vorapaxar Sulfate; Mk5348

    34. Q27156749

    35. 2-[(e)-2-{(3r,3as,4s,4ar,7r,8ar,9ar)-7-[(ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}ethenyl]-5-(3-fluorophenyl)pyridinium Hydrogen Sulfate

    36. Carbamic Acid, ((1r,3ar,4ar,6r,8ar,9s,9as)-9-((1e)-2-(5-(3-fluorophenyl)-2-pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, Ethyl Ester, Sulfate

    37. Carbamic Acid, ((1r,3ar,4ar,6r,8ar,9s,9as)-9-((1e)-2-(5-(3-fluorophenyl)-2-pyridinyl)ethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-c)furan-6-yl)-, Ethyl Ester, Sulfate (1:1)

    38. Ethyl ((1r,3ar,4ar,6r,8ar,9s,9as)-9-((1e)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate Sulfate

    39. Ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(e)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate Sulfate

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 590.7 g/mol
    Molecular Formula C29H35FN2O8S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count6
    Exact Mass590.20981541 g/mol
    Monoisotopic Mass590.20981541 g/mol
    Topological Polar Surface Area161 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity902
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Indication

    Zontivityis indicated for the reduction of atherothrombotic events in adult patients with

    - a history of myocardial infarction (MI), ,co-administered with acetylsalicylic acid (ASA) and, where appropriate, clopidogrel; or

    - symptomatic peripheral arterial disease

    (PAD), co-administered with acetylsalicylic acid (ASA) or, where appropriate, clopidogrel.

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Platelet Aggregation Inhibitors

    Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system. (See all compounds classified as Platelet Aggregation Inhibitors.)

    5.2 ATC Code

    B01

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