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    Technical details about Nezulcitinib, learn more about the structure, uses, toxicity, action, side effects and more

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    Nezulcitinib

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    2D Structure
    Also known as: Nezulcitinib [inn], Nezulcitinib [usan], Thrx-136377, Cxa4i8ah6a, Td-0903, 2412496-23-0
    Molecular Formula
    C30H37N7O2
    Molecular Weight
    527.7  g/mol
    InChI Key
    VQIIUJSNIKEMCK-MHZLTWQESA-N
    FDA UNII
    CXA4I8AH6A
    Nezulcitinib is a lung-selective inhibitor of the Janus associated-kinases (JAKs), with potential immunomodulatory and anti-inflammatory activities. Upon administration via nebulized inhalation, nezulcitinib inhibits the activity of the JAKs, thereby disrupting cytokine-induced activation of JAK-STAT signaling pathways in the airways. This may inhibit the release of pro-inflammatory cytokines and chemokines, reducing inflammatory responses and preventing inflammation-induced damage. The Janus kinase family of non-receptor tyrosine kinases, which includes tyrosine-protein kinase JAK1 (Janus kinase 1; JAK1), tyrosine-protein kinase JAK2 (Janus kinase 2; JAK2), tyrosine-protein kinase JAK3 (Janus kinase 3; JAK3) and non-receptor tyrosine-protein kinase TYK2 (tyrosine kinase 2), plays a key role in cytokine signaling.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [3-(dimethylamino)azetidin-1-yl]-[(6S)-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone
    2.1.2 InChI
    InChI=1S/C30H37N7O2/c1-6-18-11-21(38)8-10-22(18)19-7-9-23-24(12-19)33-34-28(23)29-31-25-13-27(37(17(2)3)16-26(25)32-29)30(39)36-14-20(15-36)35(4)5/h7-12,17,20,27,38H,6,13-16H2,1-5H3,(H,31,32)(H,33,34)/t27-/m0/s1
    2.1.3 InChI Key
    VQIIUJSNIKEMCK-MHZLTWQESA-N
    2.1.4 Canonical SMILES
    CCC1=C(C=CC(=C1)O)C2=CC3=C(C=C2)C(=NN3)C4=NC5=C(N4)CN(C(C5)C(=O)N6CC(C6)N(C)C)C(C)C
    2.1.5 Isomeric SMILES
    CCC1=C(C=CC(=C1)O)C2=CC3=C(C=C2)C(=NN3)C4=NC5=C(N4)CN([C@@H](C5)C(=O)N6CC(C6)N(C)C)C(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    CXA4I8AH6A
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (s)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-5-isopropyl-4,5,6,7-tetrahydro-3h-imidazo(4,5-c)pyridin-6-yl)methanone

    2. Methanone, (3-(dimethylamino)-1-azetidinyl)((6s)-2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-3h-imidazo(4,5-c)pyridin-6-yl)-, Hydrate (1:1)

    3. Nezulcitinib Monohydrate

    4. Td-0903

    5. Td-0903 Monohydrate

    6. Thrx-136377

    7. Thrx-136377 Monohydrate

    2.3.2 Depositor-Supplied Synonyms

    1. Nezulcitinib [inn]

    2. Nezulcitinib [usan]

    3. Thrx-136377

    4. Cxa4i8ah6a

    5. Td-0903

    6. 2412496-23-0

    7. (s)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-5-isopropyl-4,5,6,7-tetrahydro-3h-imidazo(4,5-c)pyridin-6-yl)methanone

    8. [3-(dimethylamino)azetidin-1-yl]-[(6s)-2-[6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl]-5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone

    9. Unii-cxa4i8ah6a

    10. Nezulcitinib [who-dd]

    11. Chembl4802163

    12. Schembl21772319

    13. Gtpl11304

    14. Who 11732

    15. Example 1 [wo2020051105a1]

    16. Hy-132849

    17. Cs-0204160

    18. (3-(dimethylamino)azetidin-1-yl)((6s)-2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-5-(propan-2-yl)-4,5,6,7-tetrahydro-1h-imidazo(4,5-c)pyridin-6-yl)methanone

    19. Methanone, (3-(dimethylamino)-1-azetidinyl)((6s)-2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-3h-imidazo(4,5-c)pyridin-6-yl)-

    2.4 Create Date
    2020-06-27
    3 Chemical and Physical Properties
    Molecular Weight 527.7 g/mol
    Molecular Formula C30H37N7O2
    XLogP33.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass527.30087345 g/mol
    Monoisotopic Mass527.30087345 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity866
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1