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Chemistry

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Also known as: Tianeptine sodium salt, 30123-17-2, Stablon, Coaxil, Tatinol, Tianeptine (sodium salt)

Molecular Formula

C₂₁H₂₄ClN₂NaO₄S

Molecular Weight

458.9 g/mol

InChI Key

ZLBSUOGMZDXYKE-UHFFFAOYSA-M

FDA UNII

ROJ48D5596

1 2D Structure

Tianeptine Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

2.1.2 InChI

InChI=1S/C21H25ClN2O4S.Na/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);/q;+1/p-1

2.1.3 InChI Key

ZLBSUOGMZDXYKE-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

ROJ48D5596

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3-chloro-6-methyl-5,5-dioxo-6,11-dihydrodibenzo(c,f)(1,2)thiazepin-11-yl)-7-aminoheptanoic Acid

2. Coaxil

3. Stablon

4. Tianeptine

5. Tianeptine, (+-)-isomer

6. Tianeptine, Monosodium Salt

7. Tianeptine, Monosodium Salt, (+-)-isomer

2.3.2 Depositor-Supplied Synonyms

1. Tianeptine Sodium Salt

2. 30123-17-2

3. Stablon

4. Coaxil

5. Tatinol

6. Tianeptine (sodium Salt)

7. 169293-32-7

8. Tianeptine Sodium Salt Hydrate

9. (+)-tianeptine Monosodium Salt

10. Tianeptine Sodium, (+)-

11. Sodium;7-[(3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

12. S-1574

13. 30123-17-2 (sodium)

14. Yg0e19592i

15. 7li031265r

16. Ncgc00167725-01

17. Stablon (tn)

18. Sodium 7-((3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoate

19. Chembl2361572

20. 7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid S,s-dioxide Sodium Salt

21. Heptanoic Acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, Monosodium Salt, (+)-

22. Heptanoic Acid, 7-((3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, S,s-dioxide, Monosodium Salt, (+)-

23. C21h24cln2nao4s

24. Unii-yg0e19592i

25. Tianeptine Na

26. Coaxil Sodium Salt

27. 7-[[3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl]amino]heptanoic Acid S,s-dioxide Sodium Salt

28. Sodium 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoate

29. Einecs 250-059-3

30. Einecs 259-091-2

31. Tianeptine Sodium- Bio-x

32. Dsstox_cid_26737

33. Dsstox_rid_81866

34. Dsstox_gsid_46737

35. 54317-11-2

36. Amy393

37. Schembl2433840

38. Dtxsid4046737

39. Unii-7li031265r

40. Tianeptine Sodium [mart.]

41. Hms3268b13

42. Hms3412p12

43. Hms3651g11

44. Hms3676p12

45. Hms3884o15

46. Roj48d5596

47. Tianeptine Sodium, (-)-

48. Tianeptine Sodium [who-dd]

49. Bcp10100

50. Tianeptine Sodium Salt [mi]

51. Tox21_112580

52. (e)-n-(3-chlorobenzylidene)aniline

53. Ac-930

54. Hy-90003a

55. S1436

56. Akos015900612

57. Ccg-269325

58. Cs-0434

59. Ks-1218

60. Tianeptine Sodium [ep Monograph]

61. Bt164468

62. Sodium (1)-7-((3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoate S,s-dioxide

63. Cas-30123-17-2

64. Ft-0630553

65. Ft-0675217

66. Sw219882-1

67. T3131

68. D08589

69. A820215

70. Q-100384

71. 7-[(3-chloro-6,11-dihydro-6-methyl- 5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino] Heptanoic Acid Sodium Salt

72. 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid Sodium Salt

73. 7-[(3-chloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine-11-yl)amino]heptanoic Acid S,s Dioxide Sodium Salt Hydrate

74. 7-[(3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate; Sodium

75. Heptanoic Acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, Monosodium Salt, (-)-

76. Heptanoic Acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, Sodium Salt (1:1)

77. Sodium 7-(((11 Rs)-3-chloro-6-methyl-6,11-dihydrodibenzo(c,f)(1,2)thiazepin-11-yl)amino)heptanoate S,s-dioxide

78. Sodium;7-[(3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₄ClN₂NaO₄S
Molecular Weight	458.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	458.1043004 g/mol
Monoisotopic Mass	458.1043004 g/mol
Topological Polar Surface Area	97.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	660
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

Antidepressive Agents, Tricyclic

Substances that contain a fused three-ring moiety and are used in the treatment of depression. These drugs block the uptake of norepinephrine and serotonin into axon terminals and may block some subtypes of serotonin, adrenergic, and histamine receptors. However, the mechanism of their antidepressant effects is not clear because the therapeutic effects usually take weeks to develop and may reflect compensatory changes in the central nervous system. (See all compounds classified as Antidepressive Agents, Tricyclic.)

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