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    Rebastinib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1020172-07-9, Dcc-2036, Dcc-2036 (rebastinib), Dcc 2036, Dcc2036, Rebastinib [usan]
    Molecular Formula
    C30H28FN7O3
    Molecular Weight
    553.6  g/mol
    InChI Key
    WVXNSAVVKYZVOE-UHFFFAOYSA-N
    FDA UNII
    75017Q6I97
    Rebastinib is an orally bioavailable small-molecule inhibitor of multiple tyrosine kinases with potential antineoplastic activity. Upon oral administration, rebastinib binds to and inhibits the Bcr-Abl fusion oncoprotein by changing the conformation of the folded protein to disallow ligand-dependent and ligand-independent activation; in addition, this agent binds to and inhibits Src family kinases LYN, HCK and FGR and the receptor tyrosine kinases TIE-2 and VEGFR-2. Rebastinib may exhibit more potent activity against T315I Bcr-Abl gatekeeper mutant kinases than other Bcr-Abl kinase inhibitors. The TIE-2 and VEGFR-2 receptor tyrosine kinases regulate angiogenesis, respectively, while the Src family kinases Abl, LYN, and HCK Src regulate a variety of cellular responses including differentiation, division, adhesion, and the stress response.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
    2.1.3 InChI Key
    WVXNSAVVKYZVOE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5
    2.2 Other Identifiers
    2.2.1 UNII
    75017Q6I97
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-(3-fluoro-4-(((3-(2-methyl-2-propanyl)-1-(6-quinolinyl)-1h-pyrazol-5-yl)carbamoyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide

    2.3.2 Depositor-Supplied Synonyms

    1. 1020172-07-9

    2. Dcc-2036

    3. Dcc-2036 (rebastinib)

    4. Dcc 2036

    5. Dcc2036

    6. Rebastinib [usan]

    7. 4-(4-(3-(3-(tert-butyl)-1-(quinolin-6-yl)-1h-pyrazol-5-yl)ureido)-3-fluorophenoxy)-n-methylpicolinamide

    8. Chebi:62166

    9. Dp-1919

    10. Dcc-2036 Free Base

    11. Rebastinib (usan)

    12. 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1h-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-n-methylpyridine-2-carboxamide

    13. 4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide

    14. N-[3-tert-butyl-1-(quinolin-6-yl)-1h-pyrazol-5-yl]-n'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea

    15. 75017q6i97

    16. 1-[3-tert-butyl-1-(quinolin-6-yl)-1h-pyrazol-5-yl]-3-{2-fluoro-4-[2-(methylcarbamoyl)pyridin-4-yloxy]phenyl}urea

    17. 4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide,4-methylbenzenesulfonic Acid;4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide,4-methylbenzenesulfonic Acid

    18. Rebastinib [usan:inn]

    19. 3qri

    20. 3qrj

    21. Unii-75017q6i97

    22. 2-pyridinecarboxamide, 4-(4-((((3-(1,1-dimethylethyl)-1-(6-quinolinyl)-1h-pyrazol-5-yl)amino)carbonyl)amino)-3-fluorophenoxy)-n-methyl-

    23. 2-pyridinecarboxamide, 4-[4-[[[[3-(1,1-dimethylethyl)-1-(6-quinolinyl)-1h-pyrazol-5-yl]amino]carbonyl]amino]-3-fluorophenoxy]-n-methyl-

    24. Dp 1919

    25. Rebastinib [inn]

    26. Dcc-2036; Rebastinib

    27. Rebastinib(dcc-2036)

    28. Rebastinib [who-dd]

    29. Mls006011270

    30. Gtpl9173

    31. Schembl2034290

    32. Chembl1738757

    33. Dtxsid40144533

    34. Bdbm185674

    35. Hms3656h07

    36. Hms3672i07

    37. Amy39865

    38. Bcp02345

    39. Ex-a2046

    40. Mfcd19443646

    41. Nsc774831

    42. Nsc800863

    43. S2634

    44. Zinc63933734

    45. Akos025404839

    46. Bcp9000591

    47. Ccg-264972

    48. Cs-1038

    49. Db13005

    50. Nsc-774831

    51. Nsc-800863

    52. Sb16618

    53. Ncgc00263172-01

    54. Ncgc00263172-09

    55. 4-(4-(3-(3-tert-butyl-1-(quinolin-6-yl)-1h-pyrazol-5-yl)ureido)-3-fluorophenoxy)-n-methylpicolinamide

    56. Ac-30301

    57. As-17048

    58. Da-34916

    59. Hy-13024

    60. Smr004703020

    61. Ft-0760974

    62. Sw219251-1

    63. J3.653.310b

    64. D10334

    65. Q27088522

    66. 4-(3-fluoro-4-(((3-(2-methyl-2-propanyl)-1-(6-quinolinyl)-1h-pyrazol-5-yl)carbamoyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide

    67. 4-(4-(((3-tert-butyl-1-(quinolin-6-yl)-1h-pyrazol-5-yl)carbamoyl(amino)-3-fluorophenoxy)-n-methylpyridin-2-carboxamide

    68. N-(3-(1,1-dimethylethyl)-1-(quinolin-6-yl)-1h-pyrazol-5-yl)-n'-(2-fluoro-4-((2- (methylcarbamoyl)pyridin-4-yl)oxy)phenyl)urea

    2.4 Create Date
    2008-12-01
    3 Chemical and Physical Properties
    Molecular Weight 553.6 g/mol
    Molecular Formula C30H28FN7O3
    XLogP34.9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass553.22376594 g/mol
    Monoisotopic Mass553.22376594 g/mol
    Topological Polar Surface Area123 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity904
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)