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    Nesuparib

    DEVELOPMENTS

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    2D Structure
    Also known as: 2055357-64-5, Jpi-547, Jpi547, U6n7333gdw, Nesuparib [inn], Jpi 547
    Molecular Formula
    C23H24N6O
    Molecular Weight
    400.5  g/mol
    InChI Key
    GRPXLKXGJAGYSD-UHFFFAOYSA-N
    FDA UNII
    U6N7333GDW
    NESUPARIB is a small molecule drug with a maximum clinical trial phase of II (across all indications) and has 3 investigational indications.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
    2.1.2 InChI
    InChI=1S/C23H24N6O/c24-13-17-4-6-21(26-14-17)29-10-8-28(9-11-29)15-16-3-5-18-20(12-16)27-23(30)19-2-1-7-25-22(18)19/h3-6,12,14,25H,1-2,7-11,15H2,(H,27,30)
    2.1.3 InChI Key
    GRPXLKXGJAGYSD-UHFFFAOYSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    U6N7333GDW
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2055357-64-5

    2. Jpi-547

    3. Jpi547

    4. U6n7333gdw

    5. Nesuparib [inn]

    6. Jpi 547

    7. 6-(4-((5-oxo-1,2,3,4,5,6-hexahydrobenzo(h)(1,6)naphthyridin-8-yl)methyl)piperazin-1-yl)nicotinonitrile

    8. 6-(4-((5-oxo-1,2,3,4,5,6-hexahydrobenzo[h][1,6]naphthyridin-8-yl)methyl)piperazin-1-yl)nicotinonitrile

    9. Refchem:165540

    10. Jpi-547 [who-dd]

    11. Parp/tnk Inhibitor Jpi-547

    12. Nov 1402

    13. Parp1/2/tnk1/2 Inhibitor Jpi-547

    14. Nov140201

    15. Unii-u6n7333gdw

    16. Orb1688106

    17. Chembl5095245

    18. Jpi 547 [who-dd]

    19. Schembl18314125

    20. Schembl29411324

    21. Schembl30093972

    22. Glxc-26951

    23. Ex-a6172

    24. Da-76112

    25. Ms-26808

    26. Hy-145584

    27. Cs-0376456

    28. H39853

    29. 6-[4-[(1,2,3,4,5,6-hexahydro-5-oxobenzo[h]-1,6-naphthyridin-8-yl)methyl]-1-piperazinyl]-3-pyridinecarbonitrile

    2.4 Create Date
    2017-02-18
    3 Chemical and Physical Properties
    Molecular Weight 400.5 g/mol
    Molecular Formula C23H24N6O
    XLogP31.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area84.3
    Heavy Atom Count30
    Formal Charge0
    Complexity733
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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