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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


API SUPPLIERS

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Beijing Sjar Technology Developmen...

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DEAFARMA

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Dalian Richon Chem

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Shouyuan Chemical

China

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