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    Rociletinib

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1374640-70-6, Co-1686, Avl-301, Cnx-419, N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide, Co-1686 (avl-301)
    Molecular Formula
    C27H28F3N7O3
    Molecular Weight
    555.6  g/mol
    InChI Key
    HUFOZJXAKZVRNJ-UHFFFAOYSA-N
    FDA UNII
    72AH61702G
    Rociletinib is an orally available small molecule, irreversible inhibitor of epidermal growth factor receptor (EGFR) with potential antineoplastic activity. Rociletinib binds to and inhibits mutant forms of EGFR, including T790M, thereby leading to cell death of resistant tumor cells. Compared to other EGFR inhibitors, CO-1686 inhibits T790M, a secondary acquired resistance mutation, as well as other mutant EGFRs and may have therapeutic benefits in tumors with T790M-mediated resistance to other EGFR tyrosine kinase inhibitors. This agent shows minimal activity against wild-type EGFR, hence does not cause certain dose-limiting toxicities.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
    2.1.2 InChI
    InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
    2.1.3 InChI Key
    HUFOZJXAKZVRNJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
    2.2 Other Identifiers
    2.2.1 UNII
    72AH61702G
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Co-1686

    2.3.2 Depositor-Supplied Synonyms

    1. 1374640-70-6

    2. Co-1686

    3. Avl-301

    4. Cnx-419

    5. N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide

    6. Co-1686 (avl-301)

    7. N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)prop-2-enamide

    8. Cs-1631

    9. Rociletinib (co-1686)

    10. 72ah61702g

    11. N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

    12. Rociletinib (co-1686, Avl-301)

    13. Co1686

    14. Rociletinib [usan:inn]

    15. Unii-72ah61702g

    16. Rociletinib [usan]

    17. Co 1686

    18. Rociletinib [inn]

    19. Co-1686(rociletinib)

    20. Rociletinib (usan/inn)

    21. Rociletinib; Co-1686

    22. Rociletinib(avl-301,cnx-419,co-1686)

    23. Rociletinib [who-dd]

    24. Gtpl7966

    25. Schembl4177736

    26. Chembl3545308

    27. Amy9218

    28. Ex-a228

    29. Bdbm149404

    30. Dtxsid801025958

    31. Hms3653g08

    32. Bcp07085

    33. Mfcd26793864

    34. Nsc779405

    35. Nsc783605

    36. Nsc800872

    37. S7284

    38. Zinc98043800

    39. Akos025401943

    40. Akos032949985

    41. Ccg-270031

    42. Db11907

    43. Nsc-779405

    44. Nsc-783605

    45. Nsc-800872

    46. Sb16488

    47. Ncgc00386293-08

    48. Ac-27467

    49. As-17009

    50. Da-34963

    51. Hy-15729

    52. Us8975249, I-4

    53. Ft-0696686

    54. Sw219475-1

    55. D10858

    56. Q27088606

    57. 2-propenamide, N-(3-((2-((4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)amino)phenyl)-

    58. N-[3-[[2-[[4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-2-propenamide

    2.4 Create Date
    2012-06-20
    3 Chemical and Physical Properties
    Molecular Weight 555.6 g/mol
    Molecular Formula C27H28F3N7O3
    XLogP34
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count8
    Exact Mass555.22057227 g/mol
    Monoisotopic Mass555.22057227 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity871
    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 ATC Code

    L - Antineoplastic and immunomodulating agents

    L01 - Antineoplastic agents

    L01E - Protein kinase inhibitors

    L01EB - Epidermal growth factor receptor (egfr) tyrosine kinase inhibitors

    L01EB05 - Rociletinib