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    Darovasertib

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Lxs196, Lxs-196, 1874276-76-2, Nvp-lxs196, Nvp-lxs-196, Ide196
    Molecular Formula
    C22H23F3N8O
    Molecular Weight
    472.5  g/mol
    InChI Key
    XXJXHXJWQSCNPX-UHFFFAOYSA-N
    FDA UNII
    E0YF0M8O09
    Darovasertib is an orally available protein kinase C (PKC) inhibitor with potential immunosuppressive and antineoplastic activities. Upon oral administration, darovasertib inds to and inhibits PKC, which prevents the activation of PKC-mediated signaling pathways. This may lead to the induction of cell cycle arrest and apoptosis in susceptible tumor cells. PKC, a serine/threonine protein kinase overexpressed in certain types of cancer cells, is involved in tumor cell differentiation, proliferation, invasion and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)
    2.1.3 InChI Key
    XXJXHXJWQSCNPX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(CCN(CC1)C2=C(N=CC=C2)NC(=O)C3=NC(=CN=C3N)C4=C(C=CC=N4)C(F)(F)F)N
    2.2 Other Identifiers
    2.2.1 UNII
    E0YF0M8O09
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Lxs196

    2. Lxs-196

    3. 1874276-76-2

    4. Nvp-lxs196

    5. Nvp-lxs-196

    6. Ide196

    7. Ide-196

    8. Darovasertib [usan]

    9. E0yf0m8o09

    10. 3-amino-n-(3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl)-6-(3-(trifluoromethyl)pyridin-2-yl)pyrazine-2-carboxamide

    11. 3-amino-n-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide

    12. 2-pyrazinecarboxamide, 3-amino-n-(3-(4-amino-4-methyl-1-piperidinyl)-2-pyridinyl)-6-(3-(trifluoromethyl)-2-pyridinyl)-

    13. Darovasertib [inn]

    14. Unii-e0yf0m8o09

    15. Darovasertib [who-dd]

    16. Chembl3982723

    17. Schembl17506262

    18. Gtpl11186

    19. Bdbm251460

    20. Bcp20781

    21. Ex-a2690

    22. Zzc27676

    23. Nsc800030

    24. S6723

    25. Zb1591

    26. Zinc584641445

    27. Cs-7529

    28. Nsc-800030

    29. Example 9 [wo2016020864a1]

    30. Ac-36337

    31. Ws-01966

    32. Hy-101569

    33. D85524

    34. Us9452998, 9

    35. Q29213686

    2.4 Create Date
    2016-04-09
    3 Chemical and Physical Properties
    Molecular Weight 472.5 g/mol
    Molecular Formula C22H23F3N8O
    XLogP31.9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count4
    Exact Mass472.19469187 g/mol
    Monoisotopic Mass472.19469187 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity702
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1