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    CLN-081

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Tas6417, 1661854-97-2, Zipalertinib, Tas-6417, Zipalertinib [inn], Cln-081
    Molecular Formula
    C23H20N6O
    Molecular Weight
    396.4  g/mol
    InChI Key
    MKCYPWYURWOKST-INIZCTEOSA-N
    FDA UNII
    T4YMU8TW9H
    Zipalertinib is an orally available selective inhibitor of a broad spectrum of epidermal growth factor receptor (EGFR) mutations, including EGFR exon 20 insertion mutations (EGFR Ex20ins; Ex20ins mutations), with potential antineoplastic activity. CLN-081 is also active against other EGFR mutations including exon 19 deletions (exon19del), L858R, and T790M, as well as the less common G719X, L861Q and S768I mutations. Upon administration, zipalertinib specifically and covalently binds to and inhibits a variety of EGFR mutations, with particularly high selectivity against EGFR Ex20ins, which prevents EGFR mutant-mediated signaling and leads to cell death in EGFR mutant-expressing tumor cells. Compared to some other EGFR inhibitors, CLN-081 may have therapeutic benefits in tumors with EGFR Ex20ins, as most EGFR mutant-selective inhibitors are not active against EGFR Ex20ins. This agent shows minimal activity against wild-type EGFR (wt EGFR), and does not cause dose-limiting toxicities that occur during the use of non-selective EGFR inhibitors, which also inhibit wt EGFR. EGFR, a receptor tyrosine kinase mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(8S)-4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
    2.1.2 InChI
    InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1
    2.1.3 InChI Key
    MKCYPWYURWOKST-INIZCTEOSA-N
    2.1.4 Canonical SMILES
    CC1=CC(CN2C1=C(C3=C(N=CN=C32)N)C4=CC5=CC=CC=C5N=C4)NC(=O)C=C
    2.1.5 Isomeric SMILES
    CC1=C[C@@H](CN2C1=C(C3=C(N=CN=C32)N)C4=CC5=CC=CC=C5N=C4)NC(=O)C=C
    2.2 Other Identifiers
    2.2.1 UNII
    T4YMU8TW9H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cln-081

    2. Tas6417

    2.3.2 Depositor-Supplied Synonyms

    1. Tas6417

    2. 1661854-97-2

    3. Zipalertinib

    4. Tas-6417

    5. Zipalertinib [inn]

    6. Cln-081

    7. T4ymu8tw9h

    8. Cln081

    9. 2-propenamide, N-((8s)-4-amino-8,9-dihydro-6-methyl-5-(3-quinolinyl)pyrimido(5,4-b)indolizin-8-yl)-

    10. N-[(8s)-4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

    11. Unii-t4ymu8tw9h

    12. Chembl4650281

    13. Cln-081 [who-dd]

    14. Schembl16525948

    15. Gtpl11889

    16. Ex-a3391

    17. Mfcd31715430

    18. Nsc812926

    19. S8814

    20. Nsc-812926

    21. Ac-36462

    22. As-79368

    23. Hy-112299

    24. Cs-0044757

    25. D93895

    26. A937514

    27. N-[(8s)-4-amino-8,9-dihydro-6-methyl-5-(3-quinolinyl)pyrimido[5,4-b]indolizin-8-yl]-2-propenamide

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 396.4 g/mol
    Molecular Formula C23H20N6O
    XLogP32.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass396.16985928 g/mol
    Monoisotopic Mass396.16985928 g/mol
    Topological Polar Surface Area98.7 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity710
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1