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    ARQ 531

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    2D Structure
    Also known as: Arq 531, 2095393-15-8, Arq-531, Nemtabrutinib, Jtz51lixn4, Arq531
    Molecular Formula
    C25H23ClN4O4
    Molecular Weight
    478.9  g/mol
    InChI Key
    JSFCZQSJQXFJDS-QAPCUYQASA-N
    FDA UNII
    JTZ51LIXN4
    Nemtabrutinib is an orally available reversible inhibitor of Bruton's tyrosine kinase (BTK; Bruton agammaglobulinemia tyrosine kinase), with potential antineoplastic activity. Upon administration, nemtabrutinib non-covalently binds to and inhibits the activity of both the wild-type and the C481S mutated form of BTK, a resistance mutation in the BTK active site in which cysteine is substituted for serine at residue 481. This prevents the activation of the B-cell antigen receptor (BCR) signaling pathway and BTK-mediated activation of downstream survival pathways. This leads to an inhibition of the growth of malignant B-cells that overexpress BTK. Compared to other BTK inhibitors, nemtabrutinib does not require interaction with the BTK C481 site and inhibits the proliferation of cells harboring the BTK C481S mutation. 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-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
    2.1.2 InChI
    InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
    2.1.3 InChI Key
    JSFCZQSJQXFJDS-QAPCUYQASA-N
    2.1.4 Canonical SMILES
    C1CC(OCC1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO
    2.1.5 Isomeric SMILES
    C1C[C@H](OC[C@@H]1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO
    2.2 Other Identifiers
    2.2.1 UNII
    JTZ51LIXN4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2-chloro-4-phenoxyphenyl)(4-(((3r,6s)-6-(hydroxymethyl)tetrahydro-2h-pyran-3-yl)amino)-7h-pyrrolo(2,3-d)pyrimidin-5-yl)methanone

    2. Arq-531

    3. Arq531

    2.3.2 Depositor-Supplied Synonyms

    1. Arq 531

    2. 2095393-15-8

    3. Arq-531

    4. Nemtabrutinib

    5. Jtz51lixn4

    6. Arq531

    7. Mk1026

    8. Mk-1026

    9. (2-chloro-4-phenoxyphenyl)-[4-[[(3r,6s)-6-(hydroxymethyl)oxan-3-yl]amino]-7h-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

    10. (2-chloro-4-phenoxyphenyl)(4-(((3r,6s)-6-(hydroxymethyl)tetrahydro-2h-pyran-3-yl)amino)-7h-pyrrolo(2,3-d)pyrimidin-5-yl)methanone

    11. 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7h-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-d-erythro-hexitol

    12. Arqule 531

    13. Unii-jtz51lixn4

    14. Nemtabrutinib [inn]

    15. Nemtabrutinib [who-dd]

    16. Chembl4756476

    17. Schembl18756744

    18. Schembl18770934

    19. Gtpl11413

    20. Arq531; Arq 531

    21. Bdbm499811

    22. Bcp29029

    23. Ex-a2727

    24. Vid39315

    25. Mfcd31692379

    26. Nsc830201

    27. S8711

    28. At10312

    29. Ccg-269533

    30. Nsc-830201

    31. Us11020398, Compound I-123

    32. Ac-36883

    33. As-79762

    34. Hy-112215

    35. Cs-0044154

    36. (2-chloro-4-phenoxyphenyl)(4-(((3r,6s)-6-(hydroxymethyl)tetrahydro-2h-pyran-3-yl)amino)-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

    37. D-erythro-hexitol, 1,5-anhydro-2-((5-(2-chloro-4-phenoxybenzoyl)-7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-2,3,4-trideoxy-

    38. Hra

    2.4 Create Date
    2017-08-04
    3 Chemical and Physical Properties
    Molecular Weight 478.9 g/mol
    Molecular Formula C25H23ClN4O4
    XLogP34.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass478.1407829 g/mol
    Monoisotopic Mass478.1407829 g/mol
    Topological Polar Surface Area109 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity681
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1