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    Fadraciclib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Cyc065, 1070790-89-4, Cyc-065, Fadraciclib , cyc065, Yet2xnu791
    Molecular Formula
    C21H31N7O
    Molecular Weight
    397.5  g/mol
    InChI Key
    DLPIYBKBHMZCJI-WBVHZDCISA-N
    FDA UNII
    YET2XNU791
    Fadraciclib is an orally bioavailable inhibitor of cyclin dependent kinases 2, 5 and 9 (CDK2/5/9), with potential antineoplastic and chemoprotective activities. Upon oral administration, fadraciclib selectively binds to and inhibits the activity of CDK2, 5 and 9, which leads to inhibition of CDK2, 5 and 9-dependent cellular pathways, downregulation of genes involved in the pro-survival pathway, prevention of the activation of DNA double-strand break repair pathways, and induction of both cell cycle arrest and apoptosis. This inhibits the proliferation of CDK2/5/9-overexpressing tumor cells. In addition, CYC065 protects hematopoietic stem and progenitor cells (HSPCs), prevents myelosuppression, and preserves the function of the bone marrow. CDKs are serine/threonine kinases involved in the regulation of the cell cycle and may be overexpressed in certain cancer cell types; they play key roles in tumor cell proliferation, the regulation of transcription, and DNA damage repair.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3S)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
    2.1.2 InChI
    InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
    2.1.3 InChI Key
    DLPIYBKBHMZCJI-WBVHZDCISA-N
    2.1.4 Canonical SMILES
    CCC(C(C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C
    2.1.5 Isomeric SMILES
    CC[C@@H]([C@@H](C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C
    2.2 Other Identifiers
    2.2.1 UNII
    YET2XNU791
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cyc065

    2.3.2 Depositor-Supplied Synonyms

    1. Cyc065

    2. 1070790-89-4

    3. Cyc-065

    4. Fadraciclib

    5.  Cyc065

    6. Yet2xnu791

    7. (2r,3s)-3-((6-(((4,6-dimethylpyridin-3-yl)methyl)amino)-9-isopropyl-9h-purin-2-yl)amino)pentan-2-ol

    8. 1070790-89-4 (free Base)

    9. (2r,3s)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

    10. 2-pentanol, 3-((6-(((4,6-dimethyl-3-pyridinyl)methyl)amino)-9-(1-methylethyl)-9h-purin-2-yl)amino)-, (2r,3s)-

    11. Cyc065 Free Base

    12. Cyc-065 Free Base

    13. Fadraciclib [inn]

    14. Unii-yet2xnu791

    15. Fadraciclib [who-dd]

    16. Chembl3655762

    17. Schembl13300946

    18. Gtpl10461

    19. Bdbm106950

    20. Bcp19571

    21. Ex-a2830

    22. Nsc806387

    23. Cs-7615

    24. Db15425

    25. Nsc-806387

    26. Ac-31595

    27. Bc175840

    28. Hy-101212

    29. Us8592581, 1

    30. A903453

    2.4 Create Date
    2008-10-27
    3 Chemical and Physical Properties
    Molecular Weight 397.5 g/mol
    Molecular Formula C21H31N7O
    XLogP33.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass397.25900864 g/mol
    Monoisotopic Mass397.25900864 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity507
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1