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    Unesbulin

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    2D Structure
    Also known as: Ptc596, 1610964-64-1, Unesbulin, Ptc-596, Bmi1 inhibitor ptc596, Unesbulin [usan]
    Molecular Formula
    C19H13F5N6
    Molecular Weight
    420.3  g/mol
    InChI Key
    TWLWOOPCEXYVBE-UHFFFAOYSA-N
    FDA UNII
    Z4HZ70S62Q
    Unesbulin is an orally active inhibitor of the polycomb ring finger oncogene BMI1 (B-cell-specific Moloney murine leukemia virus integration site 1), with potential antineoplastic activity. Upon oral administration, unesbulin targets BMI1 expressed by both tumor cells and cancer stem cells (CSCs), and induces hyper-phosphorylation of BMI1 leading to its degradation. This inhibits BMI1-mediated signal transduction pathways and results in a reduction of proliferation of BMI1-expressing tumor cells. BMI1, a key protein in the polycomb repressive complex 1 (PRC1), is overexpressed in certain tumor cell types, and plays a key role in CSC survival, proliferation and resistance to chemotherapeutics; its expression is associated with increased tumor aggressiveness and a poor prognosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
    2.1.2 InChI
    InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
    2.1.3 InChI Key
    TWLWOOPCEXYVBE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=C(C=C2)F
    2.2 Other Identifiers
    2.2.1 UNII
    Z4HZ70S62Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-fluoro-2-(6-fluoro-2-methyl-1h-benzo(d)imidazol-1-yl)-n4-(4-(trifluoromethyl)phenyl)pyrimidine-4,6-diamine

    2. Ptc596

    2.3.2 Depositor-Supplied Synonyms

    1. Ptc596

    2. 1610964-64-1

    3. Unesbulin

    4. Ptc-596

    5. Bmi1 Inhibitor Ptc596

    6. Unesbulin [usan]

    7. Z4hz70s62q

    8. Ptc 596

    9. Polycomb Ring Finger Oncogene Inhibitor Ptc596

    10. 5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-n-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

    11. 5-fluoro-2-(6-fluoro-2-methyl-1h-benzo(d)imidazole-1-yl)-n4-(4-(trifluoromethyl)phenyl)pyrimidine-4,6-diamine

    12. 5-fluoro-2-(6-fluoro-2-methyl-1h-benzimidazol-1-yl)-n4-(4-(trifluoromethyl)phenyl)-4,6-pyrimidinediamine

    13. 5-fluoro-2-(6-fluoro-2-methyl-1h-benzimidazol-1-yl)-n4-[4-(trifluoromethyl)phenyl]-4,6-pyrimidinediamine

    14. Unesbulin [inn]

    15. Unesbulin [who-dd]

    16. Unii-z4hz70s62q

    17. Chembl4594353

    18. Schembl15741319

    19. Bcp33231

    20. Ex-a3263

    21. Ptc-596; Ptc 596

    22. S8820

    23. Who 11570

    24. Ac-32587

    25. Bs-15871

    26. Hy-112041

    27. Cs-0042474

    28. D83695

    29. 4,6-pyrimidinediamine, 5-fluoro-2-(6-fluoro-2-methyl-1h-benzimidazol-1-yl)-n4-(4-(trifluoromethyl)phenyl)-

    2.4 Create Date
    2014-06-09
    3 Chemical and Physical Properties
    Molecular Weight 420.3 g/mol
    Molecular Formula C19H13F5N6
    XLogP34.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count3
    Exact Mass420.11218525 g/mol
    Monoisotopic Mass420.11218525 g/mol
    Topological Polar Surface Area81.6 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity586
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1