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    Vepafestinib

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Vepafestinib [inn], Lf333fk2v5, 2129515-96-2, Ex. cpd. 85, Unii-lf333fk2v5, Schembl19763887
    Molecular Formula
    C26H30N6O3
    Molecular Weight
    474.6  g/mol
    InChI Key
    SFXVRNLGOSAWIV-UHFFFAOYSA-N
    FDA UNII
    LF333FK2V5
    Vepafestinib is an orally bioavailable selective inhibitor of wild-type, fusion products and mutated forms of the proto-oncogene receptor tyrosine kinase rearranged during transfection (RET), with potential antineoplastic activity. Upon oral administration, vepafestinib selectively binds to and inhibits the activity of RET. This results in an inhibition of cell growth of tumors cells that exhibit increased RET activity. RET overexpression, activating mutations, and fusions result in the upregulation and/or overactivation of RET tyrosine kinase activity in various cancer cell types; dysregulation of RET activity plays a key role in the development and progression of these cancers.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(3-morpholin-4-ylprop-1-ynyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
    2.1.2 InChI
    InChI=1S/C26H30N6O3/c1-26(9-10-26)32-20(4-3-11-31-12-14-35-15-13-31)21(22-23(27)28-17-29-24(22)32)25(33)30-19-7-5-18(6-8-19)16-34-2/h5-8,17H,9-16H2,1-2H3,(H,30,33)(H2,27,28,29)
    2.1.3 InChI Key
    SFXVRNLGOSAWIV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(CC1)N2C(=C(C3=C(N=CN=C32)N)C(=O)NC4=CC=C(C=C4)COC)C#CCN5CCOCC5
    2.2 Other Identifiers
    2.2.1 UNII
    LF333FK2V5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Vepafestinib [inn]

    2. Lf333fk2v5

    3. 2129515-96-2

    4. Ex. Cpd. 85

    5. Unii-lf333fk2v5

    6. Schembl19763887

    7. Gtpl11678

    8. Bdbm311633

    9. Example 85 [us20180009818a1]

    10. Hy-132846

    11. Cs-0204154

    12. 4-amino-n-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(3-morpholin-4-ylprop-1-ynyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

    2.4 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 474.6 g/mol
    Molecular Formula C26H30N6O3
    XLogP31.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass474.23793884 g/mol
    Monoisotopic Mass474.23793884 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity808
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1