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    Posenacaftor

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    PharmaCompass
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    2D Structure
    Also known as: Posenacaftor [usan], Bn5ut8i0t9, Pti-801, 2095064-05-2, Posenacaftor (usan), Posenacaftor [inn]
    Molecular Formula
    C27H27NO5
    Molecular Weight
    445.5  g/mol
    InChI Key
    QUDOHCFOJCNKPK-QGZVFWFLSA-N
    FDA UNII
    BN5UT8I0T9
    PTI-801 represents a new class of drugs to treat pain. PTI-801 can minimize the opioid tolerance, dependence or addiction that is often associated with repeat use of oxycodone. It is a combination of oxycodone with ultralow-dose naltrexone, an opioid antagonist.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C27H27NO5/c1-15-8-9-23(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-22(19)33-26/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1
    2.1.3 InChI Key
    QUDOHCFOJCNKPK-QGZVFWFLSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(=C(C=C1)OC(C)C3CCOCC3)C(=CC(=N2)C4=C(C5=CC=CC=C5O4)C)C(=O)O
    2.1.5 Isomeric SMILES
    CC1=C2C(=C(C=C1)O[C@H](C)C3CCOCC3)C(=CC(=N2)C4=C(C5=CC=CC=C5O4)C)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    BN5UT8I0T9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Posenacaftor [usan]

    2. Bn5ut8i0t9

    3. Pti-801

    4. 2095064-05-2

    5. Posenacaftor (usan)

    6. Posenacaftor [inn]

    7. Unii-bn5ut8i0t9

    8. Posenacaftor [who-dd]

    9. Chembl4594274

    10. Schembl18736773

    11. Glxc-25544

    12. Who 11276

    13. Hy-109187

    14. Cs-0116460

    15. D11683

    16. (r)-8-methyl-2-(3-methylbenzofuran-2-yl)-5-(1-(tetrahydro-2h-pyran-4- Yl)ethoxy)quinoline-4-carboxylate

    17. 4-quinolinecarboxylic Acid, 8-methyl-2-(3-methyl-2-benzofuranyl)-5-((1r)-1-(tetrahydro-2h-pyran-4-yl)ethoxy)

    18. 4-quinolinecarboxylic Acid, 8-methyl-2-(3-methyl-2-benzofuranyl)-5-((1r)-1-(tetrahydro-2h-pyran-4-yl)ethoxy)-

    19. 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1r)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylic Acid

    20. 8-methyl-2-(3-methylbenzofuran-2-yl)-5-((1r)-1-(oxan-4-yl)ethoxy)quinoline-4-carboxylic Acid

    2.4 Create Date
    2017-08-04
    3 Chemical and Physical Properties
    Molecular Weight 445.5 g/mol
    Molecular Formula C27H27NO5
    XLogP35.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass445.18892296 g/mol
    Monoisotopic Mass445.18892296 g/mol
    Topological Polar Surface Area81.8 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity681
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in addictions, osteoarthritis, and pain (acute or chronic).

    5 Pharmacology and Biochemistry
    5.1 Mechanism of Action

    PTI-801 is a novel form of oxycodone that minimizes the abuse and drug dependence that is often associated with oxycodone and other narcotic painkillers. The goal of developing PTI-801 is to ensure the safety of patients who have a legitimate medical need to treat severe chronic pain with a narcotic painkiller, and to protect the public from the consequences of abuse.