Montair

Chemistry

Chemistry

Also known as: 151767-02-1, Singulair, Montair, Montelukast sodium salt, Montelukast sodium [usan], Montelukast (sodium)

Molecular Formula

C₃₅H₃₅ClNNaO₃S

Molecular Weight

608.2 g/mol

InChI Key

LBFBRXGCXUHRJY-HKHDRNBDSA-M

FDA UNII

U1O3J18SFL

Montelukast Sodium is the orally bioavailable monosodium salt of montelukast, a selective cysteinyl leukotriene receptor antagonist with anti-inflammatory and bronchodilating activities. Montelukast selectively and competitively blocks the cysteinyl leukotriene 1 (CysLT1) receptor, preventing binding of the inflammatory mediator leukotriene D4 (LTD4). Inhibition of LTD4 activity results in inhibition of leukotriene-mediated inflammatory events including: migration of eosinophils and neutrophils; adhesion of leukocytes to vascular endothelium, monocyte and neutrophil aggregation; increased airway edema; increased capillary permeability; and bronchoconstriction. The CysLT1 receptor is found in a number of tissues including spleen, lung, placenta, small intestine, and nasal mucosa, and in a variety of cell types including monocyte/macrophages, mast cells, eosinophils, CD34-positive hemopoietic progenitor cells, neutrophils and endothelial cells.

1 2D Structure

Montair

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

2.1.2 InChI

InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1

2.1.3 InChI Key

LBFBRXGCXUHRJY-HKHDRNBDSA-M

2.1.4 Canonical SMILES

CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]

2.1.5 Isomeric SMILES

CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]

2.2 Other Identifiers

2.2.1 UNII

U1O3J18SFL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-((((1r)-1-(3-((e)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-cyclopropaneacetic Acid

2. Mk 0476

3. Mk-0476

4. Montelukast

5. Singulair

6. Sodium 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropylacetate

2.3.2 Depositor-Supplied Synonyms

1. 151767-02-1

2. Singulair

3. Montair

4. Montelukast Sodium Salt

5. Montelukast Sodium [usan]

6. Montelukast (sodium)

7. Mk-476

8. Mk-0476

9. Montelukast Na

10. Montelukast (as Sodium)

11. Montelukast Monosodium Salt

12. U1o3j18sfl

13. Chebi:6993

14. Sodium (r,e)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate

15. 151767-02-1 (sodium)

16. Singular

17. Nsc-759107

18. Dsstox_cid_26450

19. Dsstox_rid_81624

20. Dsstox_gsid_46450

21. Cyclopropaneacetic Acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, Sodium Salt, (r-(e))-

22. Kokast

23. Mls001304727

24. Sodium (r,e)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetate

25. Cas-151767-02-1

26. Cyclopropaneacetic Acid, 1-[[[(1r)-1-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, Sodium Salt (1:1)

27. Smr000469188

28. Sodium;2-[1-[[(1r)-1-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

29. Mk 476

30. Unii-u1o3j18sfl

31. Mk 0476

32. Kipres

33. Lukasm

34. Mfcd00931431

35. Singulair (tn)

36. Cpd000469188

37. Ncgc00164568-01

38. Montelukast Sodium- Bio-x

39. Schembl9414

40. Schembl9415

41. Mls001424198

42. Sodium 1-((((r)-m-((e)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate

43. Chembl1200681

44. Dtxsid8046450

45. Montelukast Sodium [jan]

46. Montelukast Sodium (jp17/usp)

47. Hms2051f18

48. Hms2235h19

49. Hms3885d11

50. Montelukast Sodium [vandf]

51. Montelukast Sodium [mart.]

52. Act06295

53. Montelukast Sodium [usp-rs]

54. Montelukast Sodium [who-dd]

55. Tox21_112197

56. Mk0476

57. S4211

58. Akos015833416

59. Akos032949734

60. Tox21_112197_1

61. Am62787

62. Bcp9000959

63. Ccg-101049

64. Cs-0548

65. Ks-1087

66. Nc00299

67. Nsc 759107

68. Montelukast Monosodium Salt [mi]

69. Montelukast Sodium [orange Book]

70. Montelukast Sodium [ep Monograph]

71. Ncgc00164568-04

72. Bm164606

73. Cyclopropaneacetic Acid, 1-((((1r)-1-(3-((1e)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, Monosodium Salt

74. Hy-13315

75. Montelukast Sodium [usp Monograph]

76. M2340

77. Sw197679-2

78. 2-[1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetate; Sodium

79. D00529

80. J-008841

81. J-522711

82. L-706631

83. Q27107384

84. 1-((((1r)-1-(3-((1e)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic Acid Monosodium Salt

85. 1-[[[(1r)-1-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid Sodium Salt

86. 1-[[[(r)-1-[3-[2-(7-chloro-2-quinolyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-1-cyclopropaneacetic Acid Sodium Salt

87. Cyclopropaneacetic Acid,1-[[[(1r)-1-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,sodium Salt

88. Sodium {1-[({(1r)-1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate

89. Sodium 1-((((r)-m -((e)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate

90. Sodium 1-((((r)-m-((e)-2-(7-chloro-2-quinolyl)vinyl)-.alpha.-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate

91. Sodium 1-[[[(1r)-1-[3-[(1e)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetate

92. Sodium 2-(1-((((r)-1-(3-((e)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetate

93. Sodium(r,e)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₃₅ClNNaO₃S
Molecular Weight	608.2 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	607.1923871 g/mol
Monoisotopic Mass	607.1923871 g/mol
Topological Polar Surface Area	98.6 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	898
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Indication

Asthma

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Anti-Asthmatic Agents

Drugs that are used to treat asthma. (See all compounds classified as Anti-Asthmatic Agents.)

Cytochrome P-450 CYP1A2 Inducers

Drugs and compounds that induce the synthesis of CYTOCHROME P-450 CYP1A2. (See all compounds classified as Cytochrome P-450 CYP1A2 Inducers.)

Leukotriene Antagonists

A class of drugs designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level. (See all compounds classified as Leukotriene Antagonists.)

5.2 FDA Pharmacological Classification

5.2.1 Pharmacological Classes

Leukotriene Receptor Antagonists [MoA]; Leukotriene Receptor Antagonist [EPC]

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Montair

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