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    Peposertib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Peposertib, 1637542-33-6, M3814, Msc2490484a, M-3814, Msc-2490484a
    Molecular Formula
    C24H21ClFN5O3
    Molecular Weight
    481.9  g/mol
    InChI Key
    MOWXJLUYGFNTAL-DEOSSOPVSA-N
    FDA UNII
    GN429E725A
    Peposertib is an orally bioavailable inhibitor of DNA-dependent protein kinase (DNA-PK) with potential antineoplastic activity, and potential sensitizing and enhancing activities for both chemo- and radiotherapies. Upon administration, peposertib binds to and inhibits the activity of DNA-PK, thereby interfering with the non-homologous end joining (NHEJ) process and preventing repair of DNA double strand breaks (DSBs) caused by ionizing radiation or chemotherapeutic treatment. This increases chemo- and radiotherapy cytotoxicity and leads to enhanced tumor cell death. The enhanced ability of tumor cells to repair DSBs plays a major role in the resistance of tumor cells to chemo- and radiotherapy; DNA-PK plays a key role in the NHEJ pathway and DSB repair.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
    2.1.2 InChI
    InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
    2.1.3 InChI Key
    MOWXJLUYGFNTAL-DEOSSOPVSA-N
    2.1.4 Canonical SMILES
    COC1=NN=C(C=C1)C(C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O
    2.1.5 Isomeric SMILES
    COC1=NN=C(C=C1)[C@H](C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O
    2.2 Other Identifiers
    2.2.1 UNII
    GN429E725A
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (s)-(2-chloro-4-fluoro-5-(7-morpholinoquinazolin-4-yl)phenyl)(6-methoxypyridazin-3-yl)methanol

    2. M3814

    3. Peposertib

    2.3.2 Depositor-Supplied Synonyms

    1. Peposertib

    2. 1637542-33-6

    3. M3814

    4. Msc2490484a

    5. M-3814

    6. Msc-2490484a

    7. Gn429e725a

    8. (s)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

    9. (s)-(2-chloro-4-fluoro-5-(7-morpholinoquinazolin-4-yl)phenyl)(6-methoxypyridazin-3-yl)methanol

    10. Nedisertib [inn]

    11. M-3814(nedisertib)

    12. Peposertib [inn]

    13. Nedisertib (deleted Inn)

    14. Peposertib [who-dd]

    15. Unii-gn429e725a

    16. Gtpl9766

    17. Chembl4297629

    18. Schembl16235559

    19. Bdbm315715

    20. Ex-a1679

    21. Mfcd31619234

    22. Msc 2490484a

    23. Nsc802822

    24. Nsc816960

    25. Us10172859, Example 136

    26. Msc 2490484a [who-dd]

    27. Nsc-802822

    28. Nsc-816960

    29. Example 136 [wo2014183850]

    30. Hy-101570

    31. Cs-0021723

    32. 3-pyridazinemethanol, .alpha.-(2-chloro-4-fluoro-5-(7-(4-morpholinyl)-4-quinazolinyl)phenyl)-6-methoxy-, (.alpha.s)-

    33. 3-pyridazinemethanol, Alpha-(2-chloro-4-fluoro-5-(7-(4-morpholinyl)-4-quinazolinyl)phenyl)-6-methoxy-, (alphas)-

    2.4 Create Date
    2014-12-29
    3 Chemical and Physical Properties
    Molecular Weight 481.9 g/mol
    Molecular Formula C24H21ClFN5O3
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass481.1316954 g/mol
    Monoisotopic Mass481.1316954 g/mol
    Topological Polar Surface Area93.5 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity662
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    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

    Protein Kinase Inhibitors

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

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