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    Nesolicaftor

    DEVELOPMENTS

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    2D Structure
    Also known as: Pti-428, 1953130-87-4, Nesolicitor, Nesolicaftor [usan], T2u4za62u4, Nesolicaftor (usan)
    Molecular Formula
    C18H18N4O4
    Molecular Weight
    354.4  g/mol
    InChI Key
    XPEHHUISIBFLHX-QFWMXSHPSA-N
    FDA UNII
    T2U4ZA62U4
    PTI-428 is under investigation in clinical trial NCT03258424 (Study Assessing PTI-428 Safety, Tolerability, and Pharmacokinetics in Subjects With Cystic Fibrosis on KALYDECO as Background Therapy).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3-[5-[(1R)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide
    2.1.2 InChI
    InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12?,13?/m1/s1
    2.1.3 InChI Key
    XPEHHUISIBFLHX-QFWMXSHPSA-N
    2.1.4 Canonical SMILES
    CC(C1=NN=C(O1)C2CC(C2)NC(=O)C3=CC(=NO3)C4=CC=CC=C4)O
    2.1.5 Isomeric SMILES
    C[C@H](C1=NN=C(O1)C2CC(C2)NC(=O)C3=CC(=NO3)C4=CC=CC=C4)O
    2.2 Other Identifiers
    2.2.1 UNII
    T2U4ZA62U4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Pti-428

    2. 1953130-87-4

    3. Nesolicitor

    4. Nesolicaftor [usan]

    5. T2u4za62u4

    6. Nesolicaftor (usan)

    7. N-[3-[5-[(1r)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide

    8. 5-isoxazolecarboxamide, N-(trans-3-(5-((1r)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenyl-

    9. N-(trans-3-(5-((1r)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenyl-5-isoxazolecarboxamide

    10. N-(trans-3-(5-((r)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenylisoxazole-5-carboxamide

    11. Nesolicaftor [inn]

    12. Unii-t2u4za62u4

    13. Nesolicaftor [who-dd]

    14. Chembl4297479

    15. Schembl17874059

    16. Schembl17874060

    17. Schembl17883798

    18. Schembl17883826

    19. Glxc-25543

    20. Pti-428(pti428)

    21. Ex-a3723

    22. S6911

    23. Who 11277

    24. Db15239

    25. Hy-111680

    26. Cs-0090368

    27. D11682

    28. D87157

    2.4 Create Date
    2016-08-06
    3 Chemical and Physical Properties
    Molecular Weight 354.4 g/mol
    Molecular Formula C18H18N4O4
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass354.13280507 g/mol
    Monoisotopic Mass354.13280507 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity496
    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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