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    InvivoChem Cat #: V4429
    CAS #: 1844849-11-1Purity ≥98%

    Description: PF-06821497 is a novel, potent, selective and orally bioactive Enhancer of Zeste Homolog 2 (EZH2) inhibitor with a Ki value<0.1 nM against mutant Y641N EZH2 and with robust tumor growth inhibitory effect. It was designed via ligand-based and physicochemical-property-based strategies to address metabolic stability and thermodynamic solubility issues associated with previous lead compound 1. The new inhibitors incorporated an sp3hybridized carbon atom at the 7-position of the lactam moiety present in lead compound 1 as a replacement for a dimethylisoxazole group. This transformation enabled optimization of the physicochemical properties and potency compared to compound 1. Analysis of relationships between calculated log D (clogD) values and in vitro metabolic stability and permeability parameters identified a clogD range that afforded an increased probability of achieving favorable ADME data in a single molecule. Compound 23a exhibited the best overlap of potency and pharmaceutical properties as well as robust tumor growth inhibition in vivo and was therefore advanced as a development candidate (PF-06821497). A crystal structure of PF-06821497 in complex with the three-protein PRC2 complex enabled understanding of the key structural features required for optimal binding. 

    References:  2018 Feb 8;61(3):650-665.

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    Name: PF-06821497
    CAS#: 1844849-11-1
    Chemical Formula: C22H24Cl2N2O5
    Exact Mass: 466.1062
    Molecular Weight: 467.343
    Elemental Analysis: C, 56.54; H, 5.18; Cl, 15.17; N, 5.99; O, 17.12
    Storage-20℃ for 3 years in powder form
    -80℃ for 2 years in solvent
    Technical InformationSynonym: PF-6821497; PF6821497; PF 6821497; PF-06821497; PF06821497; PF 06821497
    IUPAC/Chemical Name: (S)-5,8-dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one
    InChi Code: InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m0/s1
    SMILES Code: COC1=C(CN2CCC(C(Cl)=CC([[email protected]@H](OC)C3COC3)=C4Cl)=C4C2=O)C(NC(C)=C1)=O

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