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Also known as: 848141-11-7, Alvelestat (azd9668), Alvelestat [inn], Alvelestat; azd 9668, Avelestat-azd9668, Azd 9668

Molecular Formula

C₂₅H₂₂F₃N₅O₄S

Molecular Weight

545.5 g/mol

InChI Key

QNQZWEGMKJBHEM-UHFFFAOYSA-N

FDA UNII

6Y5629322X

Alvelestat is an orally bioavailable, selective and reversible inhibitor of human neutrophil elastase (NE), with potential anti-inflammatory activity. Upon administration, alvelestat binds to and inhibits the activity of human NE. This inhibits NE-mediated inflammatory responses, which may prevent lung inflammation and injury, and may improve lung function associated with NE-induced respiratory diseases. NE, a serine protease released by neutrophils during inflammation, is upregulated in a number of respiratory diseases.

1 2D Structure

Alvelestat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonylpyridin-2-yl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2.1.2 InChI

InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)

2.1.3 InChI Key

QNQZWEGMKJBHEM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=NC=C(C=C3)S(=O)(=O)C)C4=CC=NN4C

2.2 Other Identifiers

2.2.1 UNII

6Y5629322X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Azd9668

2. N-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide

2.3.2 Depositor-Supplied Synonyms

1. 848141-11-7

2. Alvelestat (azd9668)

3. Alvelestat [inn]

4. Alvelestat; Azd 9668

5. Avelestat-azd9668

6. Azd 9668

7. Azd-9668

8. Azd9668

9. Azd9668;azd-9668;azd 9668

10. Alvelestat (azd9688)

11. Mph966

12. Chembl3617964

13. Mph-966

14. 6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-n-((5-(methylsulfonyl)pyridin-2-yl)methyl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide

15. N-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide

16. 6y5629322x

17. 6-methyl-5-(2-methylpyrazol-3-yl)-n-[(5-methylsulfonylpyridin-2-yl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

18. Avelestat

19. 3-pyridinecarboxamide, 1,2-dihydro-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-n-[[5-(methylsulfonyl)-2-pyridinyl]methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-

20. Unii-6y5629322x

21. 3-pyridinecarboxamide, 1,2-dihydro-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-n-((5-(methylsulfonyl)-2-pyridinyl)methyl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-

22. 6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-n-((5-(methylsulfonyl)pyridin-2-yl)methyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide

23. 6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-n-{[5-(methylsulfonyl)pyridin-2-yl]methyl}-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide

24. N-{[5-(methanesulfonyl)pyridin-2-yl]methyl}-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide

25. Alvelestat [who-dd]

26. Schembl560757

27. Gtpl6476

28. Dtxsid40233875

29. Bcp07945

30. Ex-a2004

31. Alvelestat (azd848141-11-7

32. Bdbm50120430

33. Zinc72316197

34. Cs-1684

35. Db11863

36. Sb19590

37. Ncgc00378593-01

38. Ncgc00378593-04

39. Ncgc00378593-05

40. Ncgc00378593-07

41. Ncgc00378593-08

42. Ac-32671

43. As-56012

44. Da-35310

45. Hy-15651

46. Kb-105160

47. Ft-0722953

48. C76706

49. Q27074417

50. N-[(5-methanesulfonylpyridin-2-yl)methyl]-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide

2.4 Create Date

2010-09-07

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₂F₃N₅O₄S
Molecular Weight	545.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	545.13445986 g/mol
Monoisotopic Mass	545.13445986 g/mol
Topological Polar Surface Area	123 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1