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Indobufen

Indobufen

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Also known as: 63610-08-2, Ibustrin, Indobufen [inn], K-3920, 2-[4-(3-oxo-1h-isoindol-2-yl)phenyl]butanoic acid, 6t9949g4lz

Molecular Formula

C₁₈H₁₇NO₃

Molecular Weight

295.3 g/mol

InChI Key

AYDXAULLCROVIT-UHFFFAOYSA-N

FDA UNII

6T9949G4LZ

Indobufen has been used in trials studying the supportive care and prevention of Atrial Fibrillation.

1 2D Structure

Indobufen

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

2.1.2 InChI

InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)

2.1.3 InChI Key

AYDXAULLCROVIT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

6T9949G4LZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(4-(1-oxo-2-isoindolinyl)phenyl)butyric Acid

2. Ibustrin

3. Indobufen, (+-)-isomer

4. K 3920

2.3.2 Depositor-Supplied Synonyms

1. 63610-08-2

2. Ibustrin

3. Indobufen [inn]

4. K-3920

5. 2-[4-(3-oxo-1h-isoindol-2-yl)phenyl]butanoic Acid

6. 6t9949g4lz

7. Indobufen (inn)

8. 2-(4-(1-oxoisoindolin-2-yl)phenyl)butanoic Acid

9. Benzeneacetic Acid, 4-(1,3-dihydro-1-oxo-2h-isoindol-2-yl)-alpha-ethyl-

10. (2s)-2-[4-(3-oxo-1h-isoindol-2-yl)phenyl]butanoic Acid

11. Benzeneacetic Acid, 4-(1,3-dihydro-1-oxo-2h-isoindol-2-yl)-.alpha.-ethyl-

12. K-2930

13. Indobufene

14. Indobufenum

15. K 3920

16. Indobufene [inn-french]

17. Indobufenum [inn-latin]

18. 2-(4-(1-oxo-2-isoindolinyl)phenyl)butyric Acid

19. (+/-)-2-[p-(1-oxo-2-isoindolinyl)phenyl]butyric Acid

20. Unii-6t9949g4lz

21. (+/-)-2-(p-(1-oxo-2-isoindolinyl)phenyl)butyric Acid

22. 36690-96-7

23. Einecs 264-364-4

24. (+/-)-indobufen

25. Enamine_001568

26. Indobufen [mi]

27. Indobufen [mart.]

28. Indobufen [who-dd]

29. Dsstox_cid_31578

30. Dsstox_rid_97463

31. Dsstox_gsid_57789

32. Oprea1_118499

33. Schembl140517

34. (+-)-2-(4-(1-oxo-2-isoindolinyl)phenyl)buttersaeure

35. Chembl1765292

36. Dtxsid7057789

37. 1-oxo-2-(p-((alpha-ethyl)carboxymethyl)phenyl)isoindoline

38. Chebi:135239

39. (+-)-2-(4-(1,3-dihydro-1-oxo-2-isoindolyl)buttersaeure

40. Hms1398h06

41. Amy33419

42. Bcp04485

43. Tox21_113871

44. Ac-672

45. Mfcd00572250

46. S5019

47. 4-(1,3-dihydro-1-oxo-2h-isoindol-2-yl)-alpha-ethyl-benzeneacetic Acid

48. Akos015917718

49. Ccg-267421

50. Db12545

51. Ks-5220

52. Sb66092

53. Ncgc00253758-01

54. Hy-18763

55. Cas-63610-08-2

56. Cs-0014291

57. Ft-0616451

58. D07141

59. D70894

60. 610i082

61. A851741

62. J-521529

63. Q3798322

64. (+-)-2-(p-(1-oxo-2-isoindolinyl)phenyl)butyric Acid

65. 2-(4-(1-carboxypropyl)phenyl)-1-isoindolinone

66. Butyric Acid, 2-(p-(1-oxo-2-isoindolinyl)phenyl)-, (+-)-

67. 1-oxo-2-(p-((.alpha.-ethyl)carboxymethyl)phenyl)isoindoline

68. 4-(1,3-dihydro-1-oxo-(2h)-isoindol-2-yl)-alpha-ethylbenzeneacetic Acid

69. 4-(1,3-dihydro-1-oxo-2h-isoindol-2-yl)-.alpha.-ethylbenzeneacetic Acid

70. Benzeneacetic Acid, 4-(1,3-dihydro-1-oxo-2h-isoindol-2-yl)-alpha-ethyl-, (+-)-

71. Benzeneacetic Acid, 4-(1,3-dihydro-1-oxo-2h-isoindol-2-yl)-.alpha.-ethyl-, (+/-)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₇NO₃
Molecular Weight	295.3 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	295.12084340 g/mol
Monoisotopic Mass	295.12084340 g/mol
Topological Polar Surface Area	57.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	428
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 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.)

Cyclooxygenase Inhibitors

Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes. (See all compounds classified as Cyclooxygenase Inhibitors.)

4.2 ATC Code

B - Blood and blood forming organs

B01 - Antithrombotic agents

B01A - Antithrombotic agents

B01AC - Platelet aggregation inhibitors excl. heparin

B01AC10 - Indobufen