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    Alvelestat

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    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

    2D Structure

    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 Weight 545.5 g/mol
    Molecular Formula C25H22F3N5O4S
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count6
    Exact Mass545.13445986 g/mol
    Monoisotopic Mass545.13445986 g/mol
    Topological Polar Surface Area123 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1