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    Momelotinib Hydrochloride

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Momelotinib dihydrochloride monohydrate, Ldx8893l5d, Cyt-387 dihydrochloride monohydrate, Cyt-11387 dihydrochloride monohydrate, Momelotinib hydrochloride hydrate (jan), Momelotinib hydrochloride hydrate [jan]
    Molecular Formula
    C23H26Cl2N6O3
    Molecular Weight
    505.4  g/mol
    InChI Key
    RQKCPSIFARJBOR-UHFFFAOYSA-N
    FDA UNII
    LDX8893L5D
    Momelotinib Dihydrochloride Monohydrate is the monohydrate dihydrochloride salt form of momelotinib, an orally bioavailable small molecule inhibitor of wild-type (WT) Janus kinases 1 and 2 (JAK1/2), the JAK2 mutant form JAK2V617F, and activin A receptor type 1 (ACVR1; activin receptor like kinase 2; ALK2), with antineoplastic activity. Upon oral administration, momelotinib competes with JAK1/2 for ATP binding, which results in inhibition of JAK1/2 activation, inhibition of the JAK-STAT signaling pathway, and leads to the induction of apoptosis and a reduction of tumor cell proliferation in JAK1/2-expressing tumor cells. In addition, the inhibition of ALK2 prevents liver hepcidin formation, increases iron availability and increases red blood cell (RBC) production. JAK2 is the most common mutated gene in bcr-abl-negative myeloproliferative disorders; the JAK2V617F gain-of-function mutation involves a valine-to-phenylalanine modification at position 617. The JAK-STAT signaling pathway is a major mediator of cytokine activity and is often dysregulated in a variety of tumor cell types.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;hydrate;dihydrochloride
    2.1.2 InChI
    InChI=1S/C23H22N6O2.2ClH.H2O/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;;;/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28);2*1H;1H2
    2.1.3 InChI Key
    RQKCPSIFARJBOR-UHFFFAOYSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    LDX8893L5D
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Momelotinib Dihydrochloride Monohydrate

    2. Ldx8893l5d

    3. Cyt-387 Dihydrochloride Monohydrate

    4. Cyt-11387 Dihydrochloride Monohydrate

    5. Momelotinib Hydrochloride Hydrate (jan)

    6. Momelotinib Hydrochloride Hydrate [jan]

    7. Benzamide, N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)-, Hydrochloride, Hydrate (1:2:1)

    8. Benzamide, N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]-, Hydrochloride, Hydrate (1:2:1)

    9. N-(cyanomethyl)-4-(2-(4-(morpholin-4-yl)anilino)pyrimidin-4-yl)benzamide Dihydrochloride Monohydrate

    10. N-(cyanomethyl)-4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzamide Dihydrochloride Monohydrate

    11. Unii-ldx8893l5d

    12. Ojjaara

    13. 1841094-17-4

    14. Ojjaara (tn)

    15. Omjjara (tn)

    16. Schembl17333087

    17. D10889

    2.4 Create Date
    2015-12-28
    3 Chemical and Physical Properties
    Molecular Weight 505.4 g/mol
    Molecular Formula C23H26Cl2N6O3
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area104
    Heavy Atom Count34
    Formal Charge0
    Complexity615
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4