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    PT-2385

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    2D Structure
    Also known as: Pt-2385, 1672665-49-4, Pt2385, 6o16716dxp, (s)-3-((2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1h-inden-4-yl)oxy)-5-fluorobenzonitrile, 3-[[(1s)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
    Molecular Formula
    C17H12F3NO4S
    Molecular Weight
    383.3  g/mol
    InChI Key
    ONBSHRSJOPSEGS-INIZCTEOSA-N
    FDA UNII
    6O16716DXP
    PT-2385 is under investigation in clinical trial NCT03108066 (PT2385 for the Treatment of Von Hippel-lindau Disease-associated Clear Cell Renal Cell Carcinoma).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[[(1S)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
    2.1.2 InChI
    InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
    2.1.3 InChI Key
    ONBSHRSJOPSEGS-INIZCTEOSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)C1=C2C(C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O
    2.1.5 Isomeric SMILES
    CS(=O)(=O)C1=C2[C@@H](C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O
    2.2 Other Identifiers
    2.2.1 UNII
    6O16716DXP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-((2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1h-inden-4-yl)oxy)-5-fluorobenzonitrile

    2. Pt2385

    2.3.2 Depositor-Supplied Synonyms

    1. Pt-2385

    2. 1672665-49-4

    3. Pt2385

    4. 6o16716dxp

    5. (s)-3-((2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1h-inden-4-yl)oxy)-5-fluorobenzonitrile

    6. 3-[[(1s)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

    7. 3-(((1s)-2,2-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1hinden-4-yl)oxy)-5-fluorobenzonitrile

    8. Benzonitrile, 3-(((1s)-2,2-difluoro-2,3-dihydro-1-hydroxy-7-(methylsulfonyl)-1h-inden-4-yl)oxy)-5-fluoro-

    9. 79a

    10. Unii-6o16716dxp

    11. Chembl4173075

    12. Schembl16555810

    13. Bdbm373008

    14. Ex-a2855

    15. Us9896418, Compound 163

    16. Nsc787312

    17. S8352

    18. Zb1597

    19. Zinc230453533

    20. Nsc-787312

    21. Ncgc00387306-02

    22. Ac-36340

    23. Bs-16188

    24. Hy-12867

    25. D83665

    26. A930106

    27. Q27456687

    2.4 Create Date
    2015-05-04
    3 Chemical and Physical Properties
    Molecular Weight 383.3 g/mol
    Molecular Formula C17H12F3NO4S
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count3
    Exact Mass383.04391352 g/mol
    Monoisotopic Mass383.04391352 g/mol
    Topological Polar Surface Area95.8 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity686
    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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