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    Vorasidenib

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    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: 1644545-52-7, Ag-881, Vorasidenib [inn], Vorasidenib [usan], Ag881, 789q85ga8p
    Molecular Formula
    C14H13ClF6N6
    Molecular Weight
    414.74  g/mol
    InChI Key
    QCZAWDGAVJMPTA-RNFRBKRXSA-N
    FDA UNII
    789Q85GA8P
    Vorasidenib is an orally available inhibitor of mutated forms of both isocitrate dehydrogenase type 1 (IDH1, IDH1 [NADP+] soluble) in the cytoplasm and type 2 (IDH2, isocitrate dehydrogenase [NADP+], mitochondrial) in the mitochondria, with potential antineoplastic activity. Upon administration, vorasidenib specifically inhibits mutant forms of IDH1 and IDH2, thereby inhibiting the formation of the oncometabolite 2-hydroxyglutarate (2HG) from alpha-ketoglutarate (a-KG). This prevents 2HG-mediated signaling and leads to both an induction of cellular differentiation and an inhibition of cellular proliferation in tumor cells expressing IDH mutations. In addition, vorasidenib is able to penetrate the blood-brain barrier (BBB). IDH1 and 2, metabolic enzymes that catalyze the conversion of isocitrate into a-KG, play key roles in energy production and are mutated in a variety of cancer cell types. In addition, mutant forms of IDH1 and 2 catalyze the formation of 2HG and drive cancer growth by blocking cellular differentiation and inducing cellular proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
    2.1.2 InChI
    InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
    2.1.3 InChI Key
    QCZAWDGAVJMPTA-RNFRBKRXSA-N
    2.1.4 Canonical SMILES
    CC(C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)NC(C)C(F)(F)F
    2.1.5 Isomeric SMILES
    C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)N[C@H](C)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    789Q85GA8P
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,3,5-triazine-2,4-diamine, 6-(6-chloro-2-pyridinyl)-n2,n4-bis((1r)-2,2,2-trifluoro-1-methylethyl)-

    2. 6-(6-chloro-2-pyridinyl)-n,n'-bis((2r)-1,1,1-trifluoro-2-propanyl)-1,3,5-triazine-2,4-diamine

    2.3.2 Depositor-Supplied Synonyms

    1. 1644545-52-7

    2. Ag-881

    3. Vorasidenib [inn]

    4. Vorasidenib [usan]

    5. Ag881

    6. 789q85ga8p

    7. 6-(6-chloropyridin-2-yl)-2-n,4-n-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

    8. 6-(6-chloropyridin-2-yl)-n2,n4-bis((r)-1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

    9. 1,3,5-triazine-2,4-diamine, 6-(6-chloro-2-pyridinyl)-n2,n4-bis((1r)-2,2,2-trifluoro-1-methylethyl)-

    10. 6-(6-chloropyridin-2-yl)-n2,n4-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

    11. 9uo

    12. Pvm/ma

    13. Ag-881; Vorasidenib

    14. Vorasidenib (ag881)

    15. Vorasidenib (ag-881)

    16. Vorasidenib (usan/inn)

    17. Vorasidenib [who-dd]

    18. Unii-789q85ga8p

    19. Ag 881 [who-dd]

    20. Chembl4279047

    21. Schembl16393139

    22. Schembl22396621

    23. Schembl23573057

    24. Gtpl10663

    25. Bdbm279948

    26. Ex-a2574

    27. Nsc803600

    28. S8611

    29. Us10028961, Compound 101

    30. Who 10525

    31. Akos037648888

    32. Ccg-268824

    33. Cs-8033

    34. Nsc-803600

    35. Ac-36152

    36. Bs-15954

    37. Hy-104042

    38. A16908

    39. C73178

    40. D11834

    41. 6-(6-chloropyridin-2-yl)-n~2~,n~4~-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

    42. 6-(6-chloropyridin-2-yl)-n2,n4-bis((r)-1,1,1-trifluoro Propan-2-yl)-1,3,5-triazine-2,4-diamine

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 414.74 g/mol
    Molecular Formula C14H13ClF6N6
    XLogP35.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count5
    Exact Mass414.0794411 g/mol
    Monoisotopic Mass414.0794411 g/mol
    Topological Polar Surface Area75.6 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity448
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1