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    RBN-2397

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    2D Structure
    Also known as: Rbn-2397, 2381037-82-5, Atamparib [inn], Rbn2397, B1mw2me77a, 4-[[(2s)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1h-pyridazin-6-one
    Molecular Formula
    C20H23F6N7O3
    Molecular Weight
    523.4  g/mol
    InChI Key
    UQZCQKXJAXKZQH-LBPRGKRZSA-N
    FDA UNII
    B1MW2ME77A
    Atamparib is an orally available small molecule inhibitor of the nuclear enzyme poly (ADP-ribose) polymerase (PARP) 7, with potential immunomodulating and antineoplastic activities. Upon oral administration,atamparib selectively binds to PARP7 and restores interferon (type 1) signaling. This may lead to the induction of both innate and adaptive immune responses, and the inhibition of tumor growth and proliferation. 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
    4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
    2.1.2 InChI
    InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1
    2.1.3 InChI Key
    UQZCQKXJAXKZQH-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    CC(COCCC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
    2.1.5 Isomeric SMILES
    C[C@@H](COCCC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    B1MW2ME77A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Rbn-2397

    2. 2381037-82-5

    3. Atamparib [inn]

    4. Rbn2397

    5. B1mw2me77a

    6. 4-[[(2s)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1h-pyridazin-6-one

    7. (s)-5-((1-(3-oxo-3-(4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)propoxy)propan-2-yl)amino)-4-(trifluoromethyl)pyridazin-3(2h)-one

    8. 3(2h)-pyridazinone, 5-(((1s)-1-methyl-2-(3-oxo-3-(4-(5-(trifluoromethyl)-2-pyrimidinyl)-1-piperazinyl)propoxy)ethyl)amino)-4-(trifluoromethyl)-

    9. 5-(((2s)-1-(3-oxo-3-(4-(5-(trifluoromethyl)pyrimidin-2- Yl)piperazin-1-yl)propoxy)propan-2-yl)amino)-4- (trifluoromethyl)pyridazin-3(2h)-one

    10. Atamparib [usan]

    11. Unii-b1mw2me77a

    12. Schembl21521281

    13. Rbn-2397 [who-dd]

    14. Bcp33764

    15. Ex-a4038

    16. Rbn2397;rbn 2397

    17. Nsc825956

    18. S8993

    19. Who 11539

    20. Nsc-825956

    21. Ac-36483

    22. As-76787

    23. Hy-136174

    24. Cs-0120272

    25. D97647

    26. A935907

    2.4 Create Date
    2020-06-01
    3 Chemical and Physical Properties
    Molecular Weight 523.4 g/mol
    Molecular Formula C20H23F6N7O3
    XLogP31.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count8
    Exact Mass523.17665659 g/mol
    Monoisotopic Mass523.17665659 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity848
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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