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    Plixorafenib

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    2D Structure
    Also known as: Plx8394, 1393466-87-9, Plx-8394, J2l7z273sg, Plx 8394, (3r)-n-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
    Molecular Formula
    C25H21F3N6O3S
    Molecular Weight
    542.5  g/mol
    InChI Key
    YYACLQUDUDXAPA-MRXNPFEDSA-N
    FDA UNII
    J2L7Z273SG
    BRAF Inhibitor FORE8394 is an orally bioavailable inhibitor and specific dimer breaker of the serine/threonine-protein kinase B-raf (BRAF) protein, with potential antineoplastic activity. Upon oral administration, BRAF inhibitor FORE8394 selectively binds to and inhibits the activity of dimeric BRAF mutants, including BRAF fusions and splice variants, and BRAFV600 monomers, while sparing RAF function in normal cells. This inhibits the proliferation of tumor cells which express these mutated forms of BRAF. BRAF, a member of the raf family of serine/threonine protein kinases, plays a role in the regulation of mitogen-activated protein kinase (MAPK) and extracellular signal-regulated kinase (ERK) signaling pathways, which may be constitutively activated due to BRAF gene mutations. Mutated forms and fusions of BRAF are associated with a number of neoplastic diseases.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
    2.1.2 InChI
    InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1
    2.1.3 InChI Key
    YYACLQUDUDXAPA-MRXNPFEDSA-N
    2.1.4 Canonical SMILES
    C1CC1C2=NC=C(C=N2)C3=CC4=C(NC=C4C(=O)C5=C(C=CC(=C5F)NS(=O)(=O)N6CCC(C6)F)F)N=C3
    2.1.5 Isomeric SMILES
    C1CN(C[C@@H]1F)S(=O)(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CN=C(N=C5)C6CC6)F
    2.2 Other Identifiers
    2.2.1 UNII
    J2L7Z273SG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N-(3-(5-(2-cyclopropylpyrimidin-5-yl)-1h-pyrrolo(2,3-b)pyridine-3-carbonyl)-2,4-difluorophenyl)-3-fluoropyrrolidine-1-sulfonamide

    2. Plx8394

    2.3.2 Depositor-Supplied Synonyms

    1. Plx8394

    2. 1393466-87-9

    3. Plx-8394

    4. J2l7z273sg

    5. Plx 8394

    6. (3r)-n-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

    7. 1-pyrrolidinesulfonamide, N-(3-((5-(2-cyclopropyl-5-pyrimidinyl)-1h-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-3-fluoro-, (3r)-

    8. Unii-j2l7z273sg

    9. Gtpl9131

    10. Chembl4303729

    11. Schembl15666953

    12. Plx 8394 [who-dd]

    13. Bdbm317826

    14. Bcp19619

    15. Ex-a1461

    16. Plx 8394;plx8394

    17. Nsc797932

    18. Nsc801007

    19. S7965

    20. Zinc144705377

    21. Cs-5123

    22. Nsc-797932

    23. Nsc-801007

    24. Us9624213, Compound P-0338

    25. Ncgc00483921-01

    26. Ac-36850

    27. Bp168493

    28. Bs-15485

    29. Hy-18972

    30. A16840

    31. D83660

    32. A900333

    33. Q27088419

    2.4 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 542.5 g/mol
    Molecular Formula C25H21F3N6O3S
    XLogP32.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass542.13479421 g/mol
    Monoisotopic Mass542.13479421 g/mol
    Topological Polar Surface Area129 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity976
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1