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    Selonsertib

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1448428-04-3, Gs-4997, Selonsertib [inn], 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide, Selonsertib(gs-4997), 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-n-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide
    Molecular Formula
    C24H24FN7O
    Molecular Weight
    445.5  g/mol
    InChI Key
    YIDDLAAKOYYGJG-UHFFFAOYSA-N
    FDA UNII
    NS3988A2TC
    Selonsertib is an orally bioavailable inhibitor of apoptosis signal-regulating kinase 1 (ASK1), with potential anti-inflammatory, antineoplastic and anti-fibrotic activities. Upon oral administration, selonsertib targets and binds to the catalytic kinase domain of ASK1 in an ATP-competitive manner, thereby preventing its phosphorylation and activation. This prevents the phosphorylation of downstream kinases, such as c-Jun N-terminal kinases (JNKs) and p38 mitogen-activated protein kinase (p38 MAPK). By preventing the activation of ASK1-dependent signal transduction pathways, GS-4997 prevents the production of inflammatory cytokines, down-regulates the expression of genes involved in fibrosis, suppresses excessive apoptosis and inhibits cellular proliferation. ASK1, also called mitogen-activated protein kinase kinase kinase 5 (MAP3K5), is activated in response to oxidative and endoplasmic reticulum (ER) stress, calcium influx and infection. It plays a key role in the development of certain cardiovascular and neurodegenerative diseases, diabetes, as well as certain types of cancer.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide
    2.1.2 InChI
    InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
    2.1.3 InChI Key
    YIDDLAAKOYYGJG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1N2C=C(N=C2)C3CC3)C(=O)NC4=CC=CC(=N4)C5=NN=CN5C(C)C)F
    2.2 Other Identifiers
    2.2.1 UNII
    NS3988A2TC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)-2-pyridinyl)-4-methylbenzamide

    2. Benzamide, 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-(6-(4-(1-methylethyl)-4h-1,2,4-triazol-3-yl)-2-pyridinyl)-

    2.3.2 Depositor-Supplied Synonyms

    1. 1448428-04-3

    2. Gs-4997

    3. Selonsertib [inn]

    4. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide

    5. Selonsertib(gs-4997)

    6. 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-n-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide

    7. Gs 4997

    8. Ns3988a2tc

    9. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-{6-[4-(propan-2-yl)-4h-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide

    10. Gs-4997; Gs4997; Gs 4997; Selonsertib Free Base ;5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide

    11. Unii-ns3988a2tc

    12. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-(6-(4-(propan-2-yl)-4h-1,2,4-triazol-3-yl)pyridin-2-yl)benzamide

    13. Njv

    14. Selonsertibgs-4997

    15. Selonsertib [jan]

    16. Gs-4997; Selonsertib

    17. Selonsertib [usan:inn]

    18. Selonsertib; Gs-4997

    19. Selonsertib [usan]

    20. Selonsertib (gs-4997)

    21. Selonsertib [who-dd]

    22. Selonsertib (jan/usan/inn)

    23. C24h24fn7o

    24. Gtpl9040

    25. Chembl3916717

    26. Schembl14672984

    27. Amy27913

    28. Bcp17814

    29. Ex-a1150

    30. Ex-a1618

    31. Bdbm50212258

    32. Gs4997

    33. Mfcd29920355

    34. Nsc797772

    35. S8292

    36. Akos027338646

    37. Zinc149387856

    38. Ccg-269184

    39. Cs-5328

    40. Db14916

    41. Nsc-797772

    42. Sb17466

    43. Ncgc00479176-02

    44. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)-2-pyridinyl)-4-methylbenzamide

    45. Ac-31493

    46. As-35035

    47. Benzamide, 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-(6-(4-(1-methylethyl)-4h-1,2,4-triazol-3-yl)-2-pyridinyl)-

    48. Hy-18938

    49. Selonsertib Hcl Salt, Gs-4997 Hcl Salt

    50. D10988

    51. A857921

    52. Gs-4997; Gs4997; Gs 4997

    53. Q27088777

    54. 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-[6-[4-(1-methylethyl)-4h-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

    55. 5-(4-cyclopropyl-1h-imidazol-1-yl)-n-(6-(4-isopropyl-4h-1,2,4-triazol-3-yl)pyridin-2-yl)-2-fluoro-4-methylbenzamide

    56. Benzamide, 5-(4-cyclopropyl-1h-imidazol-1-yl)-2-fluoro-4-methyl-n-(6-(4-(1-methylethyl)-4h-1,2,4-triazol-3-yl)-2-pyridinyl)

    2.4 Create Date
    2013-03-21
    3 Chemical and Physical Properties
    Molecular Weight 445.5 g/mol
    Molecular Formula C24H24FN7O
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass445.20263658 g/mol
    Monoisotopic Mass445.20263658 g/mol
    Topological Polar Surface Area90.5 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity692
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of non-alcoholic steatohepatitis (NASH)

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)