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    Chemistry

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    Also known as: Mgl-3196, 920509-32-6, Via-3196, Mgl 3196, 2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile, Resmetirom [usan]
    Molecular Formula
    C17H12Cl2N6O4
    Molecular Weight
    435.2  g/mol
    InChI Key
    FDBYIYFVSAHJLY-UHFFFAOYSA-N
    FDA UNII
    RE0V0T1ES0
    Resmetirom
    MGL-3196 has been used in trials studying the treatment of Non-alcoholic steatohepatitis and Heterozygous Familial Hypercholesterolemia.
    1 2D Structure

    Resmetirom

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
    2.1.2 InChI
    InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)
    2.1.3 InChI Key
    FDBYIYFVSAHJLY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)C#N)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    RE0V0T1ES0
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro(1,2,4)triazine-6-carbonitrile

    2. Mgl-3196

    2.3.2 Depositor-Supplied Synonyms

    1. Mgl-3196

    2. 920509-32-6

    3. Via-3196

    4. Mgl 3196

    5. 2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

    6. Resmetirom [usan]

    7. Mgl3196

    8. Re0v0t1es0

    9. Chembl3261331

    10. 1,2,4-triazine-6-carbonitrile, 2-(3,5-dichloro-4-((1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl)oxy)phenyl)-2,3,4,5-tetrahydro-3,5-dioxo-

    11. 2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-(1,2,4)triazine-6-carbonitrile

    12. 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1h-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

    13. 2-[3,5-dichloro-4-[(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy]phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

    14. Unii-re0v0t1es0

    15. Resmetirom [inn]

    16. Resmetirom (usan/inn)

    17. Resmetirom (mgl-3196)

    18. Schembl2927241

    19. Gtpl12026

    20. Via3196

    21. Hms3746a03

    22. Amy16881

    23. Bcp24624

    24. Ex-a2477

    25. Vlb50932

    26. Bdbm50012905

    27. Mfcd26142653

    28. S6663

    29. Who 10850

    30. Zinc34842512

    31. Akos032945066

    32. Cs-6179

    33. Db12914

    34. Sb16825

    35. Compound 53 [pmid: 24712661]

    36. Ac-31458

    37. Bs-17855

    38. Hy-12216

    39. Sy289460

    40. Db-127167

    41. C77150

    42. D11602

    43. Q27288071

    44. 2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro(1,2,4)triazine-6-carbonitrile

    45. 2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

    46. 2-(4-(1,6-dihydro-5-isopropyl-6-oxopyridazin-3-yloxy)-3,5-dichlorophenyl)-2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carbonitrile

    47. 2-[3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydro-pyridazin-3-yloxy)-phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carbonitrile

    2.4 Create Date
    2007-03-19
    3 Chemical and Physical Properties
    Molecular Weight 435.2 g/mol
    Molecular Formula C17H12Cl2N6O4
    XLogP32.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass434.0297083 g/mol
    Monoisotopic Mass434.0297083 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity878
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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