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Suplatast Tosilate

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Chemistry

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Also known as: Suplatast tosylate, 94055-76-2, Ipd 1151t, Ipd-1151t, Suplatast (tosilate), Suplatasttosilate

Molecular Formula

C₂₃H₃₃NO₇S₂

Molecular Weight

499.6 g/mol

InChI Key

RYVJQEZJUFRANT-UHFFFAOYSA-N

FDA UNII

C9J89787U1

1 2D Structure

Suplatast Tosilate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)

2.1.3 InChI Key

RYVJQEZJUFRANT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

C9J89787U1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2-(4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl)ethyl)dimethylsulfonium P-toluenesulfonate

2. Ipd 1151t

3. Ipd-1151t

2.3.2 Depositor-Supplied Synonyms

1. Suplatast Tosylate

2. 94055-76-2

3. Ipd 1151t

4. Ipd-1151t

5. Suplatast (tosilate)

6. Suplatasttosilate

7. Suplatast Tosilate [inn]

8. 94055-76-2 (tosylate)

9. C9j89787u1

10. (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate

11. Dsstox_cid_25003

12. Dsstox_rid_80646

13. Dsstox_gsid_45003

14. [3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate

15. Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-, Salt With 4-methylbenzenesulfonic Acid (1:1)

16. Suplatastum Tosilas

17. Cas-94055-76-2

18. Ccris 6596

19. Tosilate De Suplatast

20. Tosilato De Suplatast

21. Suplatastum Tosilas [inn-latin]

22. Ncgc00181000-01

23. Tosilate De Suplatast [inn-french]

24. Tosilato De Suplatast [inn-spanish]

25. Unii-c9j89787u1

26. [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethylsulfonium 4-methylbenzenesulfonate

27. Mfcd00867604

28. Ym-672

29. Ipd (tn)

30. (+-)-(2-(4-(3-ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyldimethylsulfonium P-tosylate

31. Schembl29042

32. Mls006010745

33. Suplatast Tosilate (jan/inn)

34. Chembl115435

35. Suplatast Tosylate [mi]

36. Dtxsid9045003

37. Suplatast Tosilate [jan]

38. Hms3413p08

39. Hms3655l09

40. Hms3677p08

41. Suplatast Tosilate [mart.]

42. Amy40561

43. Bcp10310

44. Suplatast Tosilate [who-dd]

45. Tox21_112652

46. S2015

47. Suplatast Tosylate, >=98% (hplc)

48. Akos015900359

49. Tox21_112652_1

50. Ccg-269685

51. Cs-0574

52. Ks-1288

53. Ncgc00181000-02

54. (+-)-(2-((p-(3-ethoxy-2-hydroxypropoxy)phenyl)carbamoyl)ethyl)dimethylsulfonium P-toluenesulfonate

55. Hy-17002

56. Smr004701701

57. Ft-0650625

58. S0875

59. Sw219352-1

60. C77240

61. D01423

62. Q7644399

63. 2-[4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyldimethylsulfonium P-toluenesulfonate

64. (3-(4-(3-ethoxy-2-hydroxypropoxy)phenylamino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₃NO₇S₂
Molecular Weight	499.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	499.16984474 g/mol
Monoisotopic Mass	499.16984474 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	500
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	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Allergic Agents

Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475) (See all compounds classified as Anti-Allergic 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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