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    Vepdegestrant

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    2D Structure
    Also known as: Arv-471, Arv-471 (protac), Wc1u3r1ymi, 2229711-68-4, Arv471, (s)-3-(5-(4-((1-(4-(rel-(1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl)piperidin-4-yl)methyl)piperazin-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
    Molecular Formula
    C45H49N5O4
    Molecular Weight
    723.9  g/mol
    InChI Key
    TZZDVPMABRWKIZ-XMOGEVODSA-N
    FDA UNII
    WC1U3R1YMI
    Vepdegestrant is an orally available hetero-bifunctional molecule and selective estrogen receptor (ER) alpha-targeted protein degrader, using the proteolysis targeting chimera (PROTAC) technology, with potential antineoplastic activity. Vepdegestrant is composed of an ER alpha ligand attached to an E3 ligase recognition moiety. Upon oral administration,vepdegestrant targets and binds to the ER ligand binding domain on ER alpha. E3 ligase is recruited to the ER by the E3 ligase recognition moiety and ER alpha is tagged by ubiquitin. This causes ubiquitination and degradation of ER alpha by the proteasome. This decreases ER alpha protein levels, decreases the expression of ER alpha-target genes and halts ER-mediated signaling. This results in an inhibition of proliferation in ER alpha-overexpressing tumor cells. In addition, the degradation of the ER alpha protein releases the ARV-471 and can bind to additional ER alpha target proteins. ER alpha is overexpressed in a variety of cancers and plays a key role in cancer cell proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
    2.1.2 InChI
    InChI=1S/C45H49N5O4/c51-37-12-15-39-33(27-37)8-13-38(31-4-2-1-3-5-31)43(39)32-6-9-35(10-7-32)48-20-18-30(19-21-48)28-47-22-24-49(25-23-47)36-11-14-40-34(26-36)29-50(45(40)54)41-16-17-42(52)46-44(41)53/h1-7,9-12,14-15,26-27,30,38,41,43,51H,8,13,16-25,28-29H2,(H,46,52,53)/t38-,41+,43+/m1/s1
    2.1.3 InChI Key
    TZZDVPMABRWKIZ-XMOGEVODSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C=CC(=C2)O)C(C1C3=CC=CC=C3)C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)C9CCC(=O)NC9=O
    2.1.5 Isomeric SMILES
    C1CC2=C(C=CC(=C2)O)[C@H]([C@H]1C3=CC=CC=C3)C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)[C@H]9CCC(=O)NC9=O
    2.2 Other Identifiers
    2.2.1 UNII
    WC1U3R1YMI
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Arv-471

    2. Arv-471 (protac)

    3. Wc1u3r1ymi

    4. 2229711-68-4

    5. Arv471

    6. (s)-3-(5-(4-((1-(4-(rel-(1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl)piperidin-4-yl)methyl)piperazin-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

    7. 2614417-52-4

    8. Vepdegestrant [inn]

    9. Starbld0006985

    10. Unii-wc1u3r1ymi

    11. Arv 471

    12. Arv 471 [who-dd]

    13. Chembl5095210

    14. Schembl20211870

    15. Akos040757430

    16. Ms-31245

    17. Hy-138642

    18. Cs-0159885

    19. En300-37105519

    20. (2(1)r,2(2)s,8(3)s)-2-hydroxy-2(1),2(2),2(3),2-tetrahydro-7(5,2)-isoindola-6(1,4)-piperazina-4(1,4),8(3)-dipiperidina-2(2,1)-naphthalena-1(1),3(1,4)-dibenzenaoctaphane-7(1),8(2),8(7(3)h)-trione

    21. (3s)-3-(5-{4-[(1-{4-[(1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl}piperidin-4-yl)methyl]piperazin-1-yl}-1-oxo-2,3-dihydro-1h-isoindol-2-yl)piperidine-2,6-dione

    22. (s)-3-(5-(4-((1-(4-((1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl)piperidin-4-yl)methyl)piperazin-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

    23. 2,6-piperidinedione, 3-(1,3-dihydro-1-oxo-5-(4-((1-(4-((1r,2s)-1,2,3,4-tetrahydro-6-hydroxy-2-phenyl-1-naphthalenyl)phenyl)-4-piperidinyl)methyl)-1-piperazinyl)-2h-isoindol-2-yl)-, (3s)-

    2.4 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 723.9 g/mol
    Molecular Formula C45H49N5O4
    XLogP36.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area96.4
    Heavy Atom Count54
    Formal Charge0
    Complexity1310
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1