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

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    Etavopivat

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    2D Structure
    1. Also known as: Ft-4202, Etavopivat [inn], Etavopivat [usan], V4e0a9m44q, 2245053-57-8, 1-propanone, 1-(5-((2,3-dihydro-1,4-dioxino(2,3-b)pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)-3-hydroxy-2-phenyl-, (2s)-
    Molecular Formula
    C22H23N3O6S
    Molecular Weight
    457.5  g/mol
    InChI Key
    KZFFYEPYCVDOGE-LJQANCHMSA-N
    FDA UNII
    V4E0A9M44Q
    Etavopivat is an orally available, small-molecule allosteric activator of the selective red blood cell (RBC) isoform of pyruvate kinase (PK-R), with potential to improve symptoms in sickly cell disease (SCD) patients. Upon oral administration, etavopivat allosterically binds to and activates PK-R, thereby enhancing the glycolytic pathway activity in RBCs. This improves adenosine triphosphate (ATP) levels and reduces 2,3-diphosphoglycerate (2,3-DPG) levels in RBCs. This results in increased oxygen affinity, improved RBC deformability, decreased sickle RBC hemolysis, increased hemoglobin (Hb) levels and improved RBC membrane function. Mutations in PK-R cause deficiency in PK-R which prevents adequate RBC glycolysis, leading to a buildup of the upstream glycolytic intermediate 2,3-DPG and deficiency in the PK-R product ATP.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one
    2.1.2 InChI
    InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1
    2.1.3 InChI Key
    KZFFYEPYCVDOGE-LJQANCHMSA-N
    2.1.4 Canonical SMILES
    C1COC2=C(O1)C=C(C=N2)S(=O)(=O)N3CC4=C(C3)CN(C4)C(=O)C(CO)C5=CC=CC=C5
    2.1.5 Isomeric SMILES
    C1COC2=C(O1)C=C(C=N2)S(=O)(=O)N3CC4=C(C3)CN(C4)C(=O)[C@H](CO)C5=CC=CC=C5
    2.2 Other Identifiers
    2.2.1 UNII
    V4E0A9M44Q
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ft-4202

    2. Etavopivat [inn]

    3. Etavopivat [usan]

    4. V4e0a9m44q

    5. 2245053-57-8

    6. 1-propanone, 1-(5-((2,3-dihydro-1,4-dioxino(2,3-b)pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)-3-hydroxy-2-phenyl-, (2s)-

    7. 1-propanone, 1-[5-[(2,3-dihydro-1,4-dioxino[2,3-b]pyridin-7-yl)sulfonyl]-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-3-hydroxy-2-phenyl-, (2s)-

    8. Unii-v4e0a9m44q

    9. Chembl4650332

    10. Schembl20511240

    11. Gtpl11975

    12. Glxc-25164

    13. Ex-a6335

    14. Ft4202

    15. Who 11646

    16. Cs-0213556

    17. (2s)-1-(5-(2,3-dihydro(1,4)dioxino(2,3-b)pyridine-7- Sulfonyl)-3,4,5,6-tetrahydropyrrolo(3,4-c)pyrrol-2(1h)- Yl)-3-hydroxy-2-phenylpropan-1-one

    18. (2s)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one

    19. (s)-1-(5-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1h)-yl)-3-hydroxy-2-phenylpropan-1-one

    2.4 Create Date
    2018-12-15
    3 Chemical and Physical Properties
    Molecular Weight 457.5 g/mol
    Molecular Formula C22H23N3O6S
    XLogP3-0.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass457.13075664 g/mol
    Monoisotopic Mass457.13075664 g/mol
    Topological Polar Surface Area118 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity832
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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