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    Casdatifan

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Schembl23846781, Ab521, Ex-a9762, Hy-159644, 2709069-30-5
    Molecular Formula
    C21H17F4NO3S
    Molecular Weight
    439.4  g/mol
    InChI Key
    KHBHHNNBNHHGPE-QCCZFBHPSA-N
    Casdatifan is an orally bioavailable allosteric inhibitor of hypoxia inducible factor (HIF)-2alpha, with potential antineoplastic activity. Upon oral administration, casdatifan targets and allosterically binds to a hydrophobic pocket on HIF-2alpha leading to a confirmational change that prevents HIF-2alpha heterodimerization with HIF-1beta and binding to the hypoxia response element (HRE) binding site on DNA. This results in decreased transcription and expression of HIF-2alpha downstream target genes, many of which regulate tumor cell growth and survival. Blocking HIF-2alpha reduces the proliferation of HIF-2alpha-expressing tumor cells. HIF-2alpha, a heterodimeric transcription factor overexpressed under hypoxic conditions in many cancer cell types, promotes proliferation, progression and metastasis of tumors.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (5R,6S,8R)-3,5,6-trifluoro-8-[(1S,2R)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
    2.1.2 InChI
    InChI=1S/C21H17F4NO3S/c1-30(28,29)17-3-2-11(13-7-16(24)21(27)19(13)17)12-6-15(23)20(25)14-5-10(22)4-9(8-26)18(12)14/h2-5,12,15-16,20-21,27H,6-7H2,1H3/t12-,15+,16-,20-,21-/m1/s1
    2.1.3 InChI Key
    KHBHHNNBNHHGPE-QCCZFBHPSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl23846781

    2. Ab521

    3. Ex-a9762

    4. Hy-159644

    5. 2709069-30-5

    2.3 Create Date
    2021-11-10
    3 Chemical and Physical Properties
    Molecular Weight 439.4 g/mol
    Molecular Formula C21H17F4NO3S
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count2
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area86.5
    Heavy Atom Count30
    Formal Charge0
    Complexity811
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1