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    Ulixertinib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 869886-67-9, Vrt752271, Bvd-523, Ulixertinib [inn], Ulixertinib (bvd-523), Bvd-erk
    Molecular Formula
    C21H22Cl2N4O2
    Molecular Weight
    433.3  g/mol
    InChI Key
    KSERXGMCDHOLSS-LJQANCHMSA-N
    FDA UNII
    16ZDH50O1U
    Ulixertinib is an orally available inhibitor of extracellular signal-regulated kinase (ERK) 1 and 2, with potential antineoplastic activity. Upon oral administration, ulixertinib inhibits both ERK 1 and 2, thereby preventing the activation of ERK-mediated signal transduction pathways. This results in the inhibition of ERK-dependent tumor cell proliferation and survival. The mitogen-activated protein kinase (MAPK)/ERK pathway is often upregulated in a variety of tumor cell types and plays a key role in tumor cell proliferation, differentiation and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carboxamide
    2.1.2 InChI
    InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1
    2.1.3 InChI Key
    KSERXGMCDHOLSS-LJQANCHMSA-N
    2.1.4 Canonical SMILES
    CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)Cl
    2.1.5 Isomeric SMILES
    CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    16ZDH50O1U
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Bvd-523

    2. Vrt752271

    2.3.2 Depositor-Supplied Synonyms

    1. 869886-67-9

    2. Vrt752271

    3. Bvd-523

    4. Ulixertinib [inn]

    5. Ulixertinib (bvd-523)

    6. Bvd-erk

    7. 16zdh50o1u

    8. Chembl3590106

    9. Ulixertinib (inn)

    10. 869886-67-9 (free Base)

    11. Vrt-752271

    12. Ulixertinib (bvd-523, Vrt752271)

    13. 1h-pyrrole-2-carboxamide, 4-(5-chloro-2-((1-methylethyl)amino)-4-pyridinyl)-n-((1s)-1-(3-chlorophenyl)-2-hydroxyethyl)-

    14. N-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1h-pyrrole-2-carboxamide

    15. (s)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-n-(1-(3-chlorophenyl)-2-hydroxyethyl)-1h-pyrrole-2-carboxamide

    16. (s)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-n-(1-(3-chlorophenyl)-2-hydroxyethyl)-1h-pyrrole-2-carboxamide.

    17. 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{n}-[(1~{s})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{h}-pyrrole-2-carboxamide

    18. Unii-16zdh50o1u

    19. Ulixertinib (bvd-523,vrt752271)

    20. 4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-n-((s)-1-(3-chlorophenyl)-2-hydroxyethyl)-1h-pyrrole-2-carboxamide

    21. Bvd523 Hcl

    22. Bvd-523 Hcl

    23. Ulixertinib [who-dd]

    24. Vrt752271 Hcl

    25. Gtpl9210

    26. Schembl14211742

    27. Dtxsid601025683

    28. Bcp04232

    29. Ex-a1332

    30. Bdbm50094465

    31. Nsc797771

    32. Nsc800959

    33. S7854

    34. Zinc34642570

    35. Akos025396467

    36. Ccg-269049

    37. Db13930

    38. Nsc-797771

    39. Nsc-800959

    40. Ncgc00378692-02

    41. Ncgc00378692-05

    42. Ncgc00378692-07

    43. Ac-33165

    44. As-56114

    45. Hy-15816

    46. Bcp0726000085

    47. D11038

    48. J-690368

    49. Q27089081

    50. 3,5-dichloro-2-hydroxy-n-(4-methoxy-3-biphenylyl)benzenesulfonamide

    51. 4-[5-chloro-2-(isopropylamino)-4-pyridinyl]-n-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-1h-pyrrole-2-carboxamide

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 433.3 g/mol
    Molecular Formula C21H22Cl2N4O2
    XLogP34.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass432.1119813 g/mol
    Monoisotopic Mass432.1119813 g/mol
    Topological Polar Surface Area90 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity539
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1