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    Ezurpimtrostat

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ezurpimtrostat [inn], Ms6lgw5jfk, Gns561, Gns-561, 2-((4-chlorobenzyl)amino)-4-(4-tert-butylaminopiperidin-1-yl)quinoline, 2-quinolinamine, n-((4-chlorophenyl)methyl)-4-(4-((1,1-dimethylethyl)amino)-1-piperidinyl)-
    Molecular Formula
    C25H31ClN4
    Molecular Weight
    423.0  g/mol
    InChI Key
    QVXSJSXAVQJXOV-UHFFFAOYSA-N
    FDA UNII
    MS6LGW5JFK
    Ezurpimtrostat is an orally bioavailable, quinolone-derived, small molecule inhibitor of palmitoyl-protein thioesterase 1 (PPT1), with potential antineoplastic activity. Upon oral administration, ezurpimtrostat targets and inhibits the activity of PPT1 and induces lysosomal disruption, which results in the inhibition of autophagy and the induction of apoptosis via caspase activation. This may inhibit tumor cell proliferation and tumor growth. PPT1, a lysosomal thioesterase that plays an important role in lysosomal function and autophagy, is overexpressed in certain cancers.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine
    2.1.2 InChI
    InChI=1S/C25H31ClN4/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28)
    2.1.3 InChI Key
    QVXSJSXAVQJXOV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)NC1CCN(CC1)C2=CC(=NC3=CC=CC=C32)NCC4=CC=C(C=C4)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    MS6LGW5JFK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ezurpimtrostat [inn]

    2. Ms6lgw5jfk

    3. Gns561

    4. Gns-561

    5. 2-((4-chlorobenzyl)amino)-4-(4-tert-butylaminopiperidin-1-yl)quinoline

    6. 2-quinolinamine, N-((4-chlorophenyl)methyl)-4-(4-((1,1-dimethylethyl)amino)-1-piperidinyl)-

    7. 1914148-72-3

    8. Unii-ms6lgw5jfk

    9. Gns-561 [who-dd]

    10. Schembl17713568

    11. Gtpl11991

    12. Hy-137978

    13. Cs-0143466

    14. 4-[4-(tert-butylamino)piperidin-1-yl]-n-[(4-chlorophenyl)methyl]quinolin-2-amine

    2.4 Create Date
    2016-08-06
    3 Chemical and Physical Properties
    Molecular Weight 423.0 g/mol
    Molecular Formula C25H31ClN4
    XLogP35.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass422.2237247 g/mol
    Monoisotopic Mass422.2237247 g/mol
    Topological Polar Surface Area40.2 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity520
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1