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    Stenoparib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1140964-99-3, E7449, E-7449, Stenoparib, Parp inhibitor 2x-121, Unii-9x5a2qia7c
    Molecular Formula
    C18H15N5O
    Molecular Weight
    317.3  g/mol
    InChI Key
    JLFSBHQQXIAQEC-UHFFFAOYSA-N
    FDA UNII
    9X5A2QIA7C
    PARP/Tankyrase Inhibitor 2X-121 is an orally available small molecule inhibitor of the nuclear enzymes poly (ADP-ribose) polymerase (PARP) 1 and 2, with potential antineoplastic activity. Upon administration, E7449 selectively binds to PARP 1 and 2, thereby preventing the repair of damaged DNA via the base excision repair (BER) pathway. This agent enhances the accumulation of single and double strand DNA breaks and promotes genomic instability eventually leading to apoptosis. PARP 1/2 inhibitor E7449 may enhance the cytotoxicity of DNA-damaging agents and of radiotherapy. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
    2.1.2 InChI
    InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
    2.1.3 InChI Key
    JLFSBHQQXIAQEC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2=CC=CC=C2CN1CC3=NC4=NNC(=O)C5=C4C(=CC=C5)N3
    2.2 Other Identifiers
    2.2.1 UNII
    9X5A2QIA7C
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 8-(isoindolin-2-ylmethyl)-2,9-dihydro-3h-pyridazino(3,4,5-de)quinazolin-3-one

    2. E-7449

    3. E7449

    4. Parp Inhibitor 2x-121

    5. Stenoparib

    2.3.2 Depositor-Supplied Synonyms

    1. 1140964-99-3

    2. E7449

    3. E-7449

    4. Stenoparib

    5. Parp Inhibitor 2x-121

    6. Unii-9x5a2qia7c

    7. 9x5a2qia7c

    8. Cid 25267262

    9. 2x-121

    10. 11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one

    11. 3h-pyridazino(3,4,5-de)quinazolin-3-one, 8-((1,3-dihydro-2h-isoindol-2-yl)methyl)-1,2-dihydro-

    12. Stenoparib [who-dd]

    13. Schembl3886731

    14. Chembl3644587

    15. Schembl22023558

    16. Bcp19934

    17. Ex-a1282

    18. Nsc783107

    19. Nsc798215

    20. S8419

    21. Zinc59277233

    22. Ccg-267668

    23. Cs-3479

    24. Nsc-783107

    25. Nsc-798215

    26. Sb16888

    27. 8-(1,3-dihydro-isoindol-2-ylmethyl)-2,9-dihydro-1,2,7,9-tetraaza-phenalen-3-one

    28. Ac-36842

    29. Hy-12418

    30. A909458

    31. Q27273339

    32. 8-(isoindolin-2-ylmethyl)-2,9-dihydro-3h-pyridazino[3,4,5-de]quinazolin-3-one

    2.4 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 317.3 g/mol
    Molecular Formula C18H15N5O
    XLogP31.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass317.12766012 g/mol
    Monoisotopic Mass317.12766012 g/mol
    Topological Polar Surface Area69.1 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity586
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1