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CAS 705260-08-8

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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

1 2D Structure

CAS 705260-08-8

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 Formula	C₂₉H₃₅FN₂O₈S
Molecular Weight	590.7 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	590.20981541 g/mol
Monoisotopic Mass	590.20981541 g/mol
Topological Polar Surface Area	161 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	902
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Information

1 of 1
Drug Name	ZONTIVITY
Active Ingredient	VORAPAXAR SULFATE
Company	ARALEZ PHARMS (Application Number: N204886. Patents: 7235567, 7304078)

4.2 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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