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    Taladegib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1258861-20-9, Ly2940680, Ly-2940680, 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide, Ly 2940680, Qy8bwx1lj5
    Molecular Formula
    C26H24F4N6O
    Molecular Weight
    512.5  g/mol
    InChI Key
    SZBGQDXLNMELTB-UHFFFAOYSA-N
    FDA UNII
    QY8BWX1LJ5
    Taladegib is an orally bioavailable small molecule antagonist of the Hedgehog (Hh)-ligand cell surface receptor smoothened (Smo) with potential antineoplastic activity. Taladegib inhibits signaling that is mediated by the Hh pathway protein Smo, which may result in a suppression of the Hh signaling pathway and may lead to the inhibition of the proliferation of tumor cells in which this pathway is abnormally activated. The Hh signaling pathway plays an important role in cellular growth, differentiation and repair; constitutive activation of this pathway is associated with uncontrolled cellular proliferation and has been observed in a variety of cancers.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
    2.1.2 InChI
    InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
    2.1.3 InChI Key
    SZBGQDXLNMELTB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    QY8BWX1LJ5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ly2940680

    2. Taledegib

    2.3.2 Depositor-Supplied Synonyms

    1. 1258861-20-9

    2. Ly2940680

    3. Ly-2940680

    4. 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide

    5. Ly 2940680

    6. Qy8bwx1lj5

    7. Taladegib (ly2940680)

    8. 4-fluoro-n-methyl-n-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

    9. 4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide

    10. Benzamide, 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)-

    11. 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)benzamide

    12. Benzamide, 4-fluoro-n-methyl-n-[1-[4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl]-4-piperidinyl]-2-(trifluoromethyl)-

    13. Taladegib [usan:inn]

    14. Unii-qy8bwx1lj5

    15. Taladegib [inn]

    16. 4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl]-4-piperidinyl}-2-(trifluoromethyl)benzamide

    17. Taladegib (usan/inn)

    18. Taladegib [usan]

    19. Taladegib [who-dd]

    20. Mls006011066

    21. Ly-2940680(taladegib)

    22. Schembl2128615

    23. Chembl2142592

    24. Gtpl10333

    25. Dtxsid50154986

    26. Ex-a156

    27. Bcp02512

    28. Bdbm50545020

    29. Mfcd21609264

    30. Nsc767896

    31. S2157

    32. Zinc68247898

    33. Akos026674116

    34. Bcp9000881

    35. Ccg-269788

    36. Cs-0459

    37. Db12550

    38. Nsc-767896

    39. Sb16504

    40. Ncgc00263170-01

    41. Ncgc00263170-06

    42. Ac-33096

    43. As-75020

    44. Hy-13242

    45. Smr004702857

    46. D10671

    47. J-515412

    48. Q27287564

    49. 1ks

    2.4 Create Date
    2011-01-31
    3 Chemical and Physical Properties
    Molecular Weight 512.5 g/mol
    Molecular Formula C26H24F4N6O
    XLogP34.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass512.19477206 g/mol
    Monoisotopic Mass512.19477206 g/mol
    Topological Polar Surface Area67.2 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity794
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1