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Chemistry

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Also known as: 78712-43-3, Ozagrel hcl, Oky 046, 74003-18-2, Oky-046, (e)-3-(4-((1h-imidazol-1-yl)methyl)phenyl)acrylic acid hydrochloride

Molecular Formula

C₁₃H₁₃ClN₂O₂

Molecular Weight

264.71 g/mol

InChI Key

CWKFWBJJNNPGAM-IPZCTEOASA-N

FDA UNII

W222U960HS

1 2D Structure

Ozagrel Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride

2.1.2 InChI

InChI=1S/C13H12N2O2.ClH/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);1H/b6-5+;

2.1.3 InChI Key

CWKFWBJJNNPGAM-IPZCTEOASA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)O.Cl

2.1.5 Isomeric SMILES

C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O.Cl

2.2 Other Identifiers

2.2.1 UNII

W222U960HS

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. 78712-43-3

2. Ozagrel Hcl

3. Oky 046

4. 74003-18-2

5. Oky-046

6. (e)-3-(4-((1h-imidazol-1-yl)methyl)phenyl)acrylic Acid Hydrochloride

7. Chebi:31954

8. W222u960hs

9. Ozagrel (hydrochloride)

10. (e)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic Acid;hydrochloride

11. Dsstox_cid_25506

12. Dsstox_rid_80920

13. Dsstox_gsid_45506

14. Chembl542549

15. (2e)-3-[4-(1h-imidazol-1-ylmethyl)phenyl]-2-propenoic Acid Hydrochloride

16. Smr000469164

17. Sr-01000597793

18. Unii-w222u960hs

19. (2e)-3-(4-(1h-imidazol-1-ylmethyl)phenyl)-2-propenoic Acid Hydrochloride

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

21. Oky046 Hydrochloride

22. Cpd000469164

23. Ncgc00016937-01

24. Cas-78712-43-3

25. Oky-046 Hcl

26. Schembl36182

27. Schembl36183

28. Ozagrel Hydrochloride- Bio-x

29. Mls001401435

30. Mls002222319

31. Dtxsid9045506

32. Hy-b0428b

33. Hms1571c19

34. Hms3412f19

35. Hms3676f19

36. Ozagrel Hydrochloride [mi]

37. Bcp09493

38. Tox21_110693

39. S2067

40. Akos015895402

41. Ozagrel Hydrochloride [who-dd]

42. Tox21_110693_1

43. Ccg-100969

44. Nc00219

45. 2-propenoic Acid, 3-(4-(1h-imidazol-1-ylmethyl)phenyl)-, Monohydrochloride, (e)-

46. Ncgc00025195-06

47. Bo164219

48. Ds-11967

49. Ls-14196

50. B2116

51. Cs-0013156

52. O0419

53. Sw197369-4

54. Sr-01000597793-1

55. Sr-01000597793-4

56. Q27114733

57. Trans-4-[(1-imidazolyl)methyl]cinnamic Acid Hydrochloride

58. (e)-3-[4-(imidazol-1-ylmethyl)phenyl]propenoic Acid Hydrochloride

59. (2e)-3-{4-[(1h-imidazol-1-yl)methyl]phenyl}prop-2-enoic Acid Hydrochloride

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃ClN₂O₂
Molecular Weight	264.71 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	264.0665554 g/mol
Monoisotopic Mass	264.0665554 g/mol
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	283
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

Fibrinolytic Agents

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

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.)

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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