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    Soquelitinib

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    2D Structure
    Also known as: Soquelitinib [usan], 6i5h17an3i, Schembl20161546, Cpi-596, Cpi-818, Bdbm497955
    Molecular Formula
    C25H30N4O4S2
    Molecular Weight
    514.7  g/mol
    InChI Key
    KNCWSXRTKLTULH-MRXNPFEDSA-N
    FDA UNII
    6I5H17AN3I
    Soquelitinib is an orally available, small-molecule, irreversible inhibitor of interleukin-2 inducible T-cell kinase (ITK) with potential immunomodulatory and antineoplastic activities. Upon oral administration, soquelitinib selectively and covalently binds to the cysteine residue at position 442 (CYS-442) of ITK, thereby disrupting ITK-mediated signal transduction, while sparing tyrosine-protein kinase TXK (resting lymphocyte kinase, RLK) activity. This may abrogate T-cell receptor (TCR) signaling through ITK and inhibit TCR-induced proliferation of malignant T-cells. Additionally, inhibiting ITK activation may prevent the upregulation of GATA-3, a transcription factor that drives T-helper 2 (Th2) cell differentiation and is overexpressed in certain T-cell lymphomas. Thus, selective inhibition of ITK may inhibit Th2 responses without affecting T-helper 1 (Th1)-dependent immunity. ITK, a member of the Tec family of non-receptor protein tyrosine kinases plays a significant role in the T-cell development, differentiation and production of pro-inflammatory cytokines.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
    2.1.2 InChI
    InChI=1S/C25H30N4O4S2/c1-5-21(30)29-10-6-9-28(14-16(29)3)24(32)18-12-20(15(2)11-19(18)33-4)34-22-13-26-25(35-22)27-23(31)17-7-8-17/h5,11-13,16-17H,1,6-10,14H2,2-4H3,(H,26,27,31)/t16-/m1/s1
    2.1.3 InChI Key
    KNCWSXRTKLTULH-MRXNPFEDSA-N
    2.1.4 Canonical SMILES
    CC1CN(CCCN1C(=O)C=C)C(=O)C2=C(C=C(C(=C2)SC3=CN=C(S3)NC(=O)C4CC4)C)OC
    2.1.5 Isomeric SMILES
    C[C@@H]1CN(CCCN1C(=O)C=C)C(=O)C2=C(C=C(C(=C2)SC3=CN=C(S3)NC(=O)C4CC4)C)OC
    2.2 Other Identifiers
    2.2.1 UNII
    6I5H17AN3I
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Soquelitinib [usan]

    2. 6i5h17an3i

    3. Schembl20161546

    4. Cpi-596

    5. Cpi-818

    6. Bdbm497955

    7. Us11008314, Compound 44

    8. Cpi-000818

    9. Cp-000596

    10. Hy-150298

    11. Cs-0979221

    12. 2226636-04-8

    13. Cyclopropanecarboxamide, N-[5-[[5-[[(3r)-hexahydro-3-methyl-4-(1-oxo-2-propen-1-yl)-1h-1,4-diazepin-1-yl]carbonyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-

    14. N-{5-[(5-{[(3r)-4-(prop-2-enoyl)-3-methyl-1,4-diazepan-1-yl]carbonyl}-4-methoxy-2-methylphenyl)sulfanyl]-1,3-thiazol-2-yl}cyclopropanecarboxamide

    2.4 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 514.7 g/mol
    Molecular Formula C25H30N4O4S2
    XLogP33.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area145
    Heavy Atom Count35
    Formal Charge0
    Complexity810
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1