Please Wait
Applying Filters...
menu
    • menu
    Granules India Limited has high volume world-class facilities for APIs, PFIs, & FDFs, serving customers in over 80 countries.

    Virtual Booth

    Contact Supplier

    Jai Radhe Sales is your partner for all your sourcing needs.

    Virtual Booth

    Contact Supplier

    xyz-pharma-m-2024-10-07

    Virtual Booth

    Contact Supplier

    Egis is a Hungarian generic pharma company with 110 years history. Our activities incorporate all areas of the pharma value chain.

    Virtual Booth

    Contact Supplier

    Biophore is a research-driven global pharmaceutical company focused on niche APIs for the generic industry.

    Virtual Booth

    Contact Supplier

    xyz-pharma-m-2024-10-07

    Virtual Booth

    Contact Supplier

    Menu

    Valemetostat

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    2D Structure
    Also known as: Valemetostat tosylayte, 1809336-93-3, Valemetostat (tosylate), 6n79i7x5ii, 1809336-93-3 (tosylate), Valemetostat tosilate (jan)
    Molecular Formula
    C33H42ClN3O7S
    Molecular Weight
    660.2  g/mol
    InChI Key
    JSBKGJUYSLVFPF-RRKMXGHKSA-N
    FDA UNII
    6N79I7X5II
    Valemetostat Tosylate is the tosylate form of valemetostat, an orally available selective inhibitor of the histone lysine methyltransferases enhancer of zeste homolog 1 (EZH1) and 2 (EZH2), with potential antineoplastic activity. Upon oral administration, valemetostat selectively inhibits the activity of both wild-type and mutated forms of EZH1 and EZH2. Inhibition of EZH1/2 specifically prevents the methylation of lysine 27 on histone H3 (H3K27). This decrease in histone methylation alters gene expression patterns associated with cancer pathways, enhances transcription of certain target genes, and results in decreased proliferation of EZH1/2-expressing cancer cells. EZH1/2, histone lysine methyltransferase (HMT) class enzymes and catalytic subunits of the polycomb repressive complex 2 (PRC2), are overexpressed or mutated in a variety of cancer cells and play key roles in tumor cell proliferation, progression, stem cell self-renewal and migration.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C26H34ClN3O4.C7H8O3S/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);2-5H,1H3,(H,8,9,10)/t17?,18?,26-;/m1./s1
    2.1.3 InChI Key
    JSBKGJUYSLVFPF-RRKMXGHKSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)OC(O3)(C)C4CCC(CC4)N(C)C)Cl)C
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)O[C@@](O3)(C)C4CCC(CC4)N(C)C)Cl)C
    2.2 Other Identifiers
    2.2.1 UNII
    6N79I7X5II
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Valemetostat Tosylayte

    2. 1809336-93-3

    3. Valemetostat (tosylate)

    4. 6n79i7x5ii

    5. 1809336-93-3 (tosylate)

    6. Valemetostat Tosilate (jan)

    7. Valemetostat Tosilate [jan]

    8. (2r)-7-chloro-2-[trans-4-(dimethylamino)cyclohexyl]-n-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide Tosylate

    9. 1,3-benzodioxole-5-carboxamide, 7-chloro-n-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-2-(trans-4-(dimethylamino)cyclohexyl)-2,4-dimethyl-, (2r)-, Compd. With 4-methylbenzenesulfonate (1:1)

    10. Ds-3201 Tosylate

    11. Valemetostat Tosilate

    12. Unii-6n79i7x5ii

    13. Chembl4594405

    14. Schembl18393873

    15. Hy-109108a

    16. Cs-0101884

    17. D11662

    18. (2r)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-n-[(4,6-dimethyl-2-oxo-1h-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;4-methylbenzenesulfonic Acid

    19. (r)-7-chloro-n-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4r)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide 4-methylbenzenesulfonate

    20. (r)-7-chloro-n-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4r)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide4-methylbenzenesulfonate

    2.4 Create Date
    2017-04-22
    3 Chemical and Physical Properties
    Molecular Weight 660.2 g/mol
    Molecular Formula C33H42ClN3O7S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass659.2431996 g/mol
    Monoisotopic Mass659.2431996 g/mol
    Topological Polar Surface Area143 Ų
    Heavy Atom Count45
    Formal Charge0
    Complexity1090
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2