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    Tradipitant

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    2D Structure
    Also known as: 622370-35-8, Ly686017, Vly-686, Ly-686017, Ny0coc51fi, (2-(1-(3,5-bis(trifluoromethyl)benzyl)-5-(pyridin-4-yl)-1h-1,2,3-triazol-4-yl)pyridin-3-yl)(2-chlorophenyl)methanone
    Molecular Formula
    C28H16ClF6N5O
    Molecular Weight
    587.9  g/mol
    InChI Key
    CAVRKWRKTNINFF-UHFFFAOYSA-N
    FDA UNII
    NY0COC51FI
    Tradipitant is an orally bioavailable, centrally-acting, selective, neurokinin 1 receptor (NK1-receptor; NK1R; NK-1R) antagonist with potential anti-emetic, anti-pruritic and anti-inflammatory activities. Upon oral administration, tradipitant competitively binds to and blocks the activity of the NK1R in the central nervous system (CNS), thereby inhibiting the binding of the endogenous ligand and neuropeptide, substance P (SP; neurokinin-1; NK1). This inhibits SP/NK1-mediated signal transduction and may prevent both SP-induced emesis and pruritis. In addition, inhibition of SP/NK1R signaling also reduces neurogenic inflammation which is triggered by the release of neuropeptides, such as substance P, from nerve cells. NK1R is a G protein-coupled receptor (GPCR) that preferentially binds to SP, a neuropeptide secreted by neuronal cells and inflammatory cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone
    2.1.2 InChI
    InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
    2.1.3 InChI Key
    CAVRKWRKTNINFF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    NY0COC51FI
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2-chloro-phenyl)-(2-(5-pyridin-4-yl-1-(3,5-bistrifluoromethyl-benzyl)-1h-(1,2,3)triazol-4-yl)pyridin-3-yl)methanone

    2. Ly686017

    2.3.2 Depositor-Supplied Synonyms

    1. 622370-35-8

    2. Ly686017

    3. Vly-686

    4. Ly-686017

    5. Ny0coc51fi

    6. (2-(1-(3,5-bis(trifluoromethyl)benzyl)-5-(pyridin-4-yl)-1h-1,2,3-triazol-4-yl)pyridin-3-yl)(2-chlorophenyl)methanone

    7. [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone

    8. Methanone, (2-(1-((3,5-bis(trifluoromethyl)phenyl)methyl)-5-(4-pyridinyl)-1h-1,2,3-triazol-4-yl)-3-pyridinyl)(2-chlorophenyl)-

    9. Unii-ny0coc51fi

    10. Tradipitant [usan:inn]

    11. Tradipitant [usan]

    12. Tradipitant(vly-686)

    13. Tradipitant [inn]

    14. Tradipitant (usan/inn)

    15. Tradipitant [who-dd]

    16. Gtpl9278

    17. Schembl2898629

    18. Vly686

    19. Chembl3544984

    20. Vly 686

    21. Dtxsid801045805

    22. Bcp30446

    23. Mfcd28127604

    24. Zinc43194077

    25. Cs-8056

    26. Db12580

    27. Sb18893

    28. Ac-36943

    29. As-35293

    30. Da-31788

    31. Hy-16732

    32. Ly 686017

    33. Ft-0703806

    34. A16918

    35. D11728

    36. A915947

    37. Q1798493

    38. Ly686017; Ly 686017; Ly686017; Vly 686; Vly686; Vly686

    39. (2-(1-(3,5-bis(trifluoromethyl)benzyl)-5-pyridin-4-yl-1h-1,2,3-triazol-4-yl)pyridin-3-yl)(2-chlorophenyl)methanone

    40. {2-[1-(3,5-bis-trifluoromethyl-benzyl)-5-pyridin-4-yl-1h-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chloro-phenyl)-methanone

    41. {2-[1-(3,5-bistrifluoromethylbenzyl)-5-pyridin-4-yl-1h-[1,2,3]triazol-4-yl ]-pyridin-3-yl}-(2-chlorophenyl)-methanone

    42. {2-[1-(3,5-bistrifluoromethylbenzyl)-5-pyridin-4-yl-1h-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chlorophenyl)-methanone

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 587.9 g/mol
    Molecular Formula C28H16ClF6N5O
    XLogP36.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count6
    Exact Mass587.0947568 g/mol
    Monoisotopic Mass587.0947568 g/mol
    Topological Polar Surface Area73.6 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity865
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1