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    CFI-400945

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Cfi-400945, 1338806-73-7, Cfi-400945 (free base), Tl1ud860aa, 1338806-76-0, 1616420-30-4
    Molecular Formula
    C33H34N4O3
    Molecular Weight
    534.6  g/mol
    InChI Key
    DADASRPKWOGKCU-FVTQAUBDSA-N
    FDA UNII
    TL1UD860AA
    PLK4 Inhibitor CFI-400945 is a polo-like kinase 4 (PLK4) inhibitor with potential antineoplastic activity. Upon administration, polo-like kinase 4 inhibitor CFI-400945 selectively inhibits PLK4, which results in the disruption of mitosis and the induction of apoptosis. PLK4 inhibition also prevents cell division and inhibits proliferation of PLK4-overexpressing tumor cells. PLK4, a member of the polo family of serine/threonine kinases overexpressed in a variety of cancer cell types, plays a crucial role in the regulation of centriole duplication during the cell cycle.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2'S,3R)-2'-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
    2.1.2 InChI
    InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1
    2.1.3 InChI Key
    DADASRPKWOGKCU-FVTQAUBDSA-N
    2.1.4 Canonical SMILES
    CC1CN(CC(O1)C)CC2=CC=C(C=C2)C=CC3=NNC4=C3C=CC(=C4)C5CC56C7=C(C=CC(=C7)OC)NC6=O
    2.1.5 Isomeric SMILES
    C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)/C=C/C3=NNC4=C3C=CC(=C4)[C@@H]5C[C@]56C7=C(C=CC(=C7)OC)NC6=O
    2.2 Other Identifiers
    2.2.1 UNII
    TL1UD860AA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-(3-(4-((2,6-dimethylmorpholino)methyl)styryl)-1h-indazol-6-yl)-5'-methoxyspiro(cyclopropane-1,3'-indolin)-2'-one

    2. Cfi-400945

    2.3.2 Depositor-Supplied Synonyms

    1. Cfi-400945

    2. 1338806-73-7

    3. Cfi-400945 (free Base)

    4. Tl1ud860aa

    5. 1338806-76-0

    6. 1616420-30-4

    7. (2's,3r)-2'-[3-[(e)-2-[4-[[(2r,6s)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1h-indazol-6-yl]-5-methoxyspiro[1h-indole-3,1'-cyclopropane]-2-one

    8. Cfi400945

    9. (2's,3r)-2'-[3-[(e)-2-[4-[[(2s,6r)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1h-indazol-6-yl]-5-methoxyspiro[1h-indole-3,1'-cyclopropane]-2-one

    10. Spiro(cyclopropane-1,3'-(3h)indol)-2'(1'h)-one, 2-(3-((1e)-2-(4-(((2r,6s)-2,6-dimethyl-4-morpholinyl)methyl)phenyl)ethenyl)-1h-indazol-6-yl)-5'-methoxy-, (1r,2s)-

    11. Ocifisertib

    12. Unii-tl1ud860aa

    13. Schembl9946383

    14. Gtpl12083

    15. Ex-a1609

    16. Nsc791966

    17. S7552

    18. Zinc145048061

    19. Ccg-269938

    20. Cs-5939

    21. Nsc-791966

    22. Sb17032

    23. Cfi-400945,

    24. Ac-36327

    25. As-35185

    26. Hy-12300

    27. A935188

    28. (1r,2s)-2-(3-((e)-4-(((2r,6s)-2,6-dimethyl Morpholino)methyl)styryl)-1h-indazol-6-yl)-5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one

    29. (1r,2s)-2-(3-((e)-4-(((2r,6s)-2,6-dimethylmorpholino)methyl)styryl)-1h-indazol-6-yl)-5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one

    2.4 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 534.6 g/mol
    Molecular Formula C33H34N4O3
    XLogP34.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass534.26309096 g/mol
    Monoisotopic Mass534.26309096 g/mol
    Topological Polar Surface Area79.5 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity942
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1