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Chemistry

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Also known as: 130952-46-4, 189224-26-8, Cataclot, Xanbon, Sodium ozagrel, Ozagrel (sodium)

Molecular Formula

C₁₃H₁₁N₂NaO₂

Molecular Weight

250.23 g/mol

InChI Key

NCNYJCOBUTXCBR-IPZCTEOASA-M

FDA UNII

4X5577N3ET

1 2D Structure

Ozagrel Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

2.1.2 InChI

InChI=1S/C13H12N2O2.Na/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);/q;+1/p-1/b6-5+;

2.1.3 InChI Key

NCNYJCOBUTXCBR-IPZCTEOASA-M

2.1.4 Canonical SMILES

C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

4X5577N3ET

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(4-(1h-imidazol-1-ylmethyl)phenyl)-2-propenoic Acid

2. 4-(1-imidazoylmethyl)cinnamic Acid

3. Oky 046

4. Oky-046

5. Ozagrel

6. Ozagrel, Monohydrochloride

7. Ozagrel, Monohydrochloride, (e)-isomer

8. Sodium Ozagrel

2.3.2 Depositor-Supplied Synonyms

1. 130952-46-4

2. 189224-26-8

3. Cataclot

4. Xanbon

5. Sodium Ozagrel

6. Ozagrel (sodium)

7. Athrombone

8. Kadenin

9. Ozagrel Sodium [jan]

10. Ozagrel Sodium Salt [mi]

11. Sodium (e)-3-(4-((1h-imidazol-1-yl)methyl)phenyl)acrylate

12. Ozagrel Sodium [who-dd]

13. Sodium 3-(4-((1h-imidazol-1-yl)methyl)phenyl)acrylate

14. Kw-01

15. 4x5577n3et

16. 189224-26-8 (sodium)

17. 2-propenoic Acid, 3-(4-(1h-imidazol-1-ylmethyl)phenyl)-, Sodium Salt, (2e)-

18. 2-propenoic Acid, 3-(4-(1h-imidazol-1-ylmethyl)phenyl)-, Sodium Salt, (e)-

19. 2-propenoic Acid, 3-[4-(1h-imidazol-1-ylmethyl)phenyl]-, Sodium Salt (1:1)

20. 2-propenoic Acid, 3-(4-(1h-imidazol-1-ylmethyl)phenyl)-, Sodium Salt (1:1), (2e)-

21. Sodium;(e)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

22. Unii-4x5577n3et

23. Xanbons

24. Ozapen (tn)

25. Ozagrel Sodium (jp17)

26. Schembl3093220

27. Sodium,3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

28. Hy-b0428a

29. Amy3367

30. Dtxsid50172327

31. Hms3887a15

32. Bcp12393

33. Ex-a5745

34. Akos015895382

35. Akos015967214

36. Akos025149474

37. Ccg-266963

38. Cs-3808

39. Ac-15516

40. As-12150

41. Gd95350000

42. D01684

43. A912378

44. Oky-046 Sodium;oky 046 Sodium;oky046 Sodium

45. Q27260625

46. Sodium(e)-3-(4-((1h-imidazol-1-yl)methyl)phenyl)acrylate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₁N₂NaO₂
Molecular Weight	250.23 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	250.07182188 g/mol
Monoisotopic Mass	250.07182188 g/mol
Topological Polar Surface Area	58 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	289
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

Fibrinolytic Agents

Fibrinolysin or agents that convert plasminogen to FIBRINOLYSIN. (See all compounds classified as Fibrinolytic Agents.)

Histamine Antagonists

Drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists. Classical antihistaminics block the histamine H1 receptors only. (See all compounds classified as Histamine Antagonists.)

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