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    Orelabrutinib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1655504-04-3, Icp-022, Orelabrutinib [inn], Orelabrutinib [usan], Wja5uo9e10, Icp022
    Molecular Formula
    C26H25N3O3
    Molecular Weight
    427.5  g/mol
    InChI Key
    MZPVEMOYADUARK-UHFFFAOYSA-N
    FDA UNII
    WJA5UO9E10
    Orelabrutinib is a small molecule inhibitor of Bruton's tyrosine kinase (BTK; Bruton agammaglobulinemia tyrosine kinase) with potential antineoplastic activity. Upon administration, orelabrutinib binds to and inhibits the activity of BTK. This prevents both the activation of the B-cell antigen receptor (BCR) signaling pathway and BTK-mediated activation of downstream survival pathways, inhibiting the growth of malignant B-cells that overexpress BTK. BTK, a member of the Src-related BTK/Tec family of cytoplasmic tyrosine kinases, is overexpressed or mutated in B-cell malignancies; it plays an important role in the development, activation, signaling, proliferation and survival of B-lymphocytes.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide
    2.1.2 InChI
    InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)
    2.1.3 InChI Key
    MZPVEMOYADUARK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C=CC(=O)N1CCC(CC1)C2=NC(=C(C=C2)C(=O)N)C3=CC=C(C=C3)OC4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    WJA5UO9E10
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1655504-04-3

    2. Icp-022

    3. Orelabrutinib [inn]

    4. Orelabrutinib [usan]

    5. Wja5uo9e10

    6. Icp022

    7. 6-[1-(1-oxo-2-propen-1-yl)-4-piperidinyl]-2-(4-phenoxyphenyl)-3-pyridinecarboxamide

    8. 6-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)nicotinamide

    9. 2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide

    10. 3-pyridinecarboxamide, 6-(1-(1-oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-

    11. 6-(1-(1-oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-3-pyridinecarboxamide

    12. Innobruka

    13. Unii-wja5uo9e10

    14. Orelabrutinib [who-dd]

    15. Chembl4650321

    16. Schembl16597834

    17. Us9951056, Example 3

    18. Gtpl10629

    19. Icp-022icp-022

    20. Bdbm389631

    21. Ex-a3442

    22. Nsc826039

    23. S9600

    24. Who 11190

    25. Nsc-826039

    26. Example 3 [wo2015048662a2]

    27. Ac-36680

    28. Db-091042

    29. Hy-129390

    30. Cs-0105163

    2.4 Create Date
    2015-04-13
    3 Chemical and Physical Properties
    Molecular Weight 427.5 g/mol
    Molecular Formula C26H25N3O3
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass427.18959167 g/mol
    Monoisotopic Mass427.18959167 g/mol
    Topological Polar Surface Area85.5 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity647
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1