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    Camonsertib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Rp-3500, 2417489-10-0, Rp3500, Camonsertib [inn], Camonsertib [usan], Camonsertib (rp-3500)
    Molecular Formula
    C21H26N6O3
    Molecular Weight
    410.5  g/mol
    InChI Key
    YIHHYCIYAIVQKX-YNOVCBQDSA-N
    FDA UNII
    S1Z7Y5G56T
    Camonsertib is an orally available inhibitor of ataxia telangiectasia and Rad3 related (ATR) kinase, with potential antineoplastic activity. Upon oral administration, camonsertib selectively targets and inhibits ATR activity and blocks the downstream phosphorylation of the serine/threonine protein kinase checkpoint kinase 1 (CHK1). This prevents ATR-mediated signaling, which results in the inhibition of DNA damage checkpoint activation, the disruption of DNA damage repair, and the induction of tumor cell apoptosis. ATR, a serine/threonine protein kinase upregulated in a variety of cancer cell types, plays a key role in DNA repair, cell cycle progression and survival. It is activated by DNA damage caused during DNA replication-associated stress.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,5S)-3-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[3,4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol
    2.1.2 InChI
    InChI=1S/C21H26N6O3/c1-13-12-29-7-6-26(13)19-8-17(21(28)9-14-2-3-15(10-21)30-14)16-11-23-27(20(16)24-19)18-4-5-22-25-18/h4-5,8,11,13-15,28H,2-3,6-7,9-10,12H2,1H3,(H,22,25)/t13-,14-,15+,21?/m1/s1
    2.1.3 InChI Key
    YIHHYCIYAIVQKX-YNOVCBQDSA-N
    2.1.4 Canonical SMILES
    CC1COCCN1C2=NC3=C(C=NN3C4=CC=NN4)C(=C2)C5(CC6CCC(C5)O6)O
    2.1.5 Isomeric SMILES
    C[C@@H]1COCCN1C2=NC3=C(C=NN3C4=CC=NN4)C(=C2)C5(C[C@H]6CC[C@@H](C5)O6)O
    2.2 Other Identifiers
    2.2.1 UNII
    S1Z7Y5G56T
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Rp-3500

    2. 2417489-10-0

    3. Rp3500

    4. Camonsertib [inn]

    5. Camonsertib [usan]

    6. Camonsertib (rp-3500)

    7. Atr Inhibitor 4;camonsertib

    8. S1z7y5g56t

    9. Chembl5095260

    10. Schembl23515008

    11. Schembl23515085

    12. Gtpl12073

    13. Rp 3500 [who-dd]

    14. Rp 3500

    15. 8-oxabicyclo[3.2.1]octan-3-ol, 3-[6-[(3r)-3-methyl-4-morpholinyl]-1-(1h-pyrazol-3-yl)-1h-pyrazolo[3,4-b]pyridin-4-yl]-, (3-endo)-

    16. Ex-a6416

    17. Nsc841442

    18. Nsc-841442

    19. Ms-27079

    20. Cs-0226170

    21. F83116

    22. (1r, 5s)-3-[6-[(3r)-3-methylmorpholin-4-yl]-1-(1h-pyrazol-5-yl)pyrazolo[3, 4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol

    23. (1r,3r,5s)-3-{6-[(3r)-3-methylmorpholin-4-yl]-1-(1hpyrazol-3-yl)-1h-pyrazolo[3,4-b]pyridin-4-yl}-8-oxabicyclo[3.2.1]octan-3-ol

    24. (1r,3r,5s)-3-6-[(3r)-3-methylmorpholin-4-yl]-1-(1hpyrazol-3-yl)-1h-pyrazolo[3,4-b]pyridin-4-yl-8-oxabicyclo[3.2.1]octan-3-ol

    25. (1r,5s)-3-[6-[(3r)-3-methylmorpholin-4-yl]-1-(1h-pyrazol-5-yl)pyrazolo[3,4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol

    2.4 Create Date
    2021-08-21
    3 Chemical and Physical Properties
    Molecular Weight 410.5 g/mol
    Molecular Formula C21H26N6O3
    XLogP31.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area101
    Heavy Atom Count30
    Formal Charge0
    Complexity628
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1