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    Firsocostat

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Nd-630, 1434635-54-7, Gs-acc, Ndi-010976, Gs-0976, Firsocostat [usan]
    Molecular Formula
    C28H31N3O8S
    Molecular Weight
    569.6  g/mol
    InChI Key
    ZZWWXIBKLBMSCS-FQEVSTJZSA-N
    FDA UNII
    XE10NJQ95M
    Firsocostat is under investigation in clinical trial NCT02781584 (Safety, Tolerability, and Efficacy of Selonsertib, Firsocostat, and Cilofexor in Adults With Nonalcoholic Steatohepatitis (NASH)).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
    2.1.2 InChI
    InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
    2.1.3 InChI Key
    ZZWWXIBKLBMSCS-FQEVSTJZSA-N
    2.1.4 Canonical SMILES
    CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
    2.1.5 Isomeric SMILES
    CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
    2.2 Other Identifiers
    2.2.1 UNII
    XE10NJQ95M
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-(1-((2r)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno(2,3-d)pyrimidin-3-yl)-2-methylpropanoic Acid

    2. Gs-0976

    2.3.2 Depositor-Supplied Synonyms

    1. Nd-630

    2. 1434635-54-7

    3. Gs-acc

    4. Ndi-010976

    5. Gs-0976

    6. Firsocostat [usan]

    7. Xe10njq95m

    8. 2-[1-[(2r)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic Acid

    9. (r)-2-(1-(2-(2-methoxyphenyl)-2-((tetrahydro-2h-pyran-4-yl)oxy)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2h)-yl)-2-methylpropanoic Acid

    10. 2-(1-((2r)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno(2,3-d)pyrimidin-3-yl)-2-methylpropanoic Acid

    11. Firsocostat [inn]

    12. Firsocostat (usan/inn)

    13. Unii-xe10njq95m

    14. Firsocostat (gs-0976)

    15. Firsocostat [who-dd]

    16. Schembl14945041

    17. Gtpl10645

    18. Amy16826

    19. Ex-a2586

    20. Firsocostat(nd-630,gs-0976)

    21. Nd 630;nd630

    22. S8893

    23. Who 10738

    24. Akos037648731

    25. Zinc207531097

    26. Cs-6509

    27. Ac-31460

    28. Bs-15388

    29. Hy-16901

    30. Nd-630; Ndi-010976; Firsocostat

    31. D11640

    32. 1,4-dihydro-1-((2r)-2-(2-methoxyphenyl)-2-((tetrahydro-2h-pyran-4-yl)oxy)ethyl)-.alpha.,.alpha.,5-trimethyl-6-(2-oxazolyl)-2,4-dioxothieno(2,3-d)pyrimidine-3(2h)-acetic Acid

    33. 1,4-dihydro-1-((2r)-2-(2-methoxyphenyl)-2-((tetrahydro-2h-pyran-4-yl)oxy)ethyl)-alpha,alpha,5-trimethyl-6-(2-oxazolyl)-2,4-dioxothieno(2,3-d)pyrimidine-3(2h)-acetic Acid

    34. 2-[1-[(r)-beta-[(tetrahydro-2h-pyran-4-yl)oxy]-2-methoxyphenethyl]-2,4-dioxo-5-methyl-6-(oxazole-2-yl)-1,2-dihydrothieno[2,3-d]pyrimidine-3(4h)-yl]-2-methylpropanoic Acid

    35. Thieno(2,3-d)pyrimidine-3(2h)-acetic Acid, 1,4-dihydro-1-((2r)-2-(2-methoxyphenyl)-2-((tetrahydro-2h-pyran-4-yl)oxy)ethyl)-.alpha.,.alpha.,5-trimethyl-6-(2-oxazolyl)-2,4-dioxo-

    2.4 Create Date
    2013-06-11
    3 Chemical and Physical Properties
    Molecular Weight 569.6 g/mol
    Molecular Formula C28H31N3O8S
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass569.18318613 g/mol
    Monoisotopic Mass569.18318613 g/mol
    Topological Polar Surface Area160 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity947
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)