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    Voruciclib

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    2D Structure
    Also known as: 1000023-04-0, Voruciclib [inn], P1446a-05, W66xp666am, 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one, Chembl3905910
    Molecular Formula
    C22H19ClF3NO5
    Molecular Weight
    469.8  g/mol
    InChI Key
    MRPGRAKIAJJGMM-OCCSQVGLSA-N
    FDA UNII
    W66XP666AM
    Voruciclib is a cyclin-dependent kinase (CDK) inhibitor with potential antineoplastic activity. Upon administration, voruciclib selectively inhibits cyclin-dependent kinase 4 (CDK4) and 6 (CDK6). This inhibits retinoblastoma (Rb) protein phosphorylation early in the G1 phase, which prevents CDK-mediated G1-S phase transition and leads to cell cycle arrest. This suppresses DNA replication and decreases tumor cell proliferation. CDK4 and 6 are serine/threonine kinases that are upregulated in many tumor cell types and play a key role in the regulation of cell cycle progression.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
    2.1.2 InChI
    InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1
    2.1.3 InChI Key
    MRPGRAKIAJJGMM-OCCSQVGLSA-N
    2.1.4 Canonical SMILES
    CN1CCC(C1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=C(C=C(C=C4)C(F)(F)F)Cl)O)O
    2.1.5 Isomeric SMILES
    CN1CC[C@H]([C@@H]1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=C(C=C(C=C4)C(F)(F)F)Cl)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    W66XP666AM
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-(2-chloro-4-(trifluoromethyl) Phenyl)-5, 7-dihydroxy-8-((2r, 3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4h-1-benzopyran-4-one

    2.3.2 Depositor-Supplied Synonyms

    1. 1000023-04-0

    2. Voruciclib [inn]

    3. P1446a-05

    4. W66xp666am

    5. 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

    6. Chembl3905910

    7. 2-(2-chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2r,3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4h-1-benzopyran-4-one

    8. 4h-1-benzopyran-4-one, 2-(2-chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2r,3s)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl)-

    9. Unii-w66xp666am

    10. Voruciclib [who-dd]

    11. Gtpl9923

    12. Schembl3108205

    13. Ex-a1056

    14. Bdbm50193104

    15. Nsc784284

    16. P1446a

    17. Db15157

    18. Nsc-784284

    19. Ncgc00387877-01

    20. Ac-31553

    21. As-82346

    22. Hy-12422

    23. Cs-0011273

    24. Q27292377

    25. 2-(2-chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2r,3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4h-chromen-4-one

    26. 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-4h-1-benzopyran-4-one

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 469.8 g/mol
    Molecular Formula C22H19ClF3NO5
    XLogP34.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count3
    Exact Mass469.0903849 g/mol
    Monoisotopic Mass469.0903849 g/mol
    Topological Polar Surface Area90.2 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity750
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)