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    Pirtobrutinib

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Loxo-305, 2101700-15-4, Pirtobrutinib [usan], Jna39i7zvb, (s)-5-amino-3-(4-((5-fluoro-2-methoxybenzamido)methyl)phenyl)-1-(1,1,1-trifluoropropan-2-yl)-1h-pyrazole-4-carboxamide, Ly3527727
    Molecular Formula
    C22H21F4N5O3
    Molecular Weight
    479.4  g/mol
    InChI Key
    FWZAWAUZXYCBKZ-NSHDSACASA-N
    FDA UNII
    JNA39I7ZVB
    Pirtobrutinib is an orally available, selective, non-covalent Bruton's tyrosine kinase (BTK) inhibitor with potential antineoplastic activity. Upon oral administration, pirtobrutinib selectively and reversibly binds to BTK. This prevents both the activation of the B-cell antigen receptor (BCR) signaling pathway and BTK-mediated activation of downstream survival pathways, thereby inhibiting the growth of malignant B-cells that overexpress BTK. Reversible binding of LOXO-305 may preserve antitumor activity in the presence of certain acquired resistance mutations, including C481 mutated BTK, and limit toxicity associated with inhibition of other non-BTK kinases. 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
    5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide
    2.1.2 InChI
    InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
    2.1.3 InChI Key
    FWZAWAUZXYCBKZ-NSHDSACASA-N
    2.1.4 Canonical SMILES
    CC(C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N
    2.1.5 Isomeric SMILES
    C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N
    2.2 Other Identifiers
    2.2.1 UNII
    JNA39I7ZVB
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-amino-3-(4-(((5-fluoro-2-methoxybenzoyl)amino)methyl)phenyl)-1-((2s)-1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide

    2. Loxo-305

    2.3.2 Depositor-Supplied Synonyms

    1. Loxo-305

    2. 2101700-15-4

    3. Pirtobrutinib [usan]

    4. Jna39i7zvb

    5. (s)-5-amino-3-(4-((5-fluoro-2-methoxybenzamido)methyl)phenyl)-1-(1,1,1-trifluoropropan-2-yl)-1h-pyrazole-4-carboxamide

    6. Ly3527727

    7. Rxc-005

    8. Ly-3527727

    9. 1h-pyrazole-4-carboxamide, 5-amino-3-(4-(((5-fluoro-2-methoxybenzoyl)amino)methyl)phenyl)-1-((1s)-2,2,2-trifluoro-1-methylethyl)-

    10. 1h-pyrazole-4-carboxamide, 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(1s)-2,2,2-trifluoro-1-methylethyl]-

    11. Btk Inhibitor 16

    12. Unii-jna39i7zvb

    13. Pirtobrutinib [inn]

    14. Pirtobrutinib [jan]

    15. Loxo305

    16. Pirtobrutinib (loxo-305)

    17. Pirtobrutinib [who-dd]

    18. Chembl4650485

    19. Schembl19014257

    20. Gtpl11628

    21. Glxc-25733

    22. Ex-a5016

    23. Who 11681

    24. Bl180882

    25. Hy-131328

    26. Cs-0133286

    27. Loxo-305;ly 3527727; Rxc-005

    28. 5-amino-3-(4-((5-fluoro-2-methoxybenzamido)methyl)phenyl)-1-((2s)-1,1,1-trifluoropropan-2-yl)-1h-pyrazole-4-carboxamide

    29. 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2s)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide

    2.4 Create Date
    2017-08-04
    3 Chemical and Physical Properties
    Molecular Weight 479.4 g/mol
    Molecular Formula C22H21F4N5O3
    XLogP33.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count7
    Exact Mass479.15805220 g/mol
    Monoisotopic Mass479.15805220 g/mol
    Topological Polar Surface Area125 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity719
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)