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    Bavdegalutamide

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Arv-110, 2222112-77-6, Bavdegalutamide [inn], Bavdegalutamide [usan], Arv110, H6nym0v650
    Molecular Formula
    C41H43ClFN9O6
    Molecular Weight
    812.3  g/mol
    InChI Key
    CLCTZVRHDOAUGJ-UHFFFAOYSA-N
    FDA UNII
    H6NYM0V650
    Bavdegalutamide is an orally available selective androgen receptor (AR)-targeted protein degrader, using the proteolysis targeting chimera (PROTAC) technology, with potential antineoplastic activity. Bavdegalutamide is composed of an AR ligand attached to an E3 ligase recognition moiety. Upon oral administration, bavdegalutamide targets and binds to the AR ligand binding domain. E3 ligase is recruited to the AR by the E3 ligase recognition moiety and the AR target protein is tagged by ubiquitin. This causes ubiquitination and degradation of AR by the proteasome. This prevents the expression of AR target genes and halts AR-mediated signaling. This results in an inhibition of proliferation in AR-overexpressing tumor cells. In addition, the degradation of the AR protein releases the ARV-110 is released and can bind to additional AR target proteins. AR plays a key role in the proliferation of castration-resistant prostate cancer cells (CRPC).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
    2.1.2 InChI
    InChI=1S/C41H43ClFN9O6/c42-31-19-28(4-1-25(31)22-44)58-27-5-2-26(3-6-27)45-38(54)33-7-9-36(48-47-33)51-13-11-24(12-14-51)23-49-15-17-50(18-16-49)35-21-30-29(20-32(35)43)40(56)52(41(30)57)34-8-10-37(53)46-39(34)55/h1,4,7,9,19-21,24,26-27,34H,2-3,5-6,8,10-18,23H2,(H,45,54)(H,46,53,55)
    2.1.3 InChI Key
    CLCTZVRHDOAUGJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(CCC1NC(=O)C2=NN=C(C=C2)N3CCC(CC3)CN4CCN(CC4)C5=C(C=C6C(=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)F)OC8=CC(=C(C=C8)C#N)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    H6NYM0V650
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Arv-110

    2. 2222112-77-6

    3. Bavdegalutamide [inn]

    4. Bavdegalutamide [usan]

    5. Arv110

    6. H6nym0v650

    7. 3-pyridazinecarboxamide, N-[trans-4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxo-3-piperidinyl)-6-fluoro-2,3-dihydro-1,3-dioxo-1h-isoindol-5-yl]-1-piperazinyl]methyl]-1-piperidinyl]-

    8. N-(trans-4-(3-chloro-4-cyanophenoxy)cyclohexyl)-6-(4-((4-(2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindolin-5-yl)piperazin-1-yl)methyl)piperidin-1-yl)pyridazine-3-carboxamide

    9. 3-pyridazinecarboxamide, N-(trans-4-(3-chloro-4-cyanophenoxy)cyclohexyl)-6-(4-((4-(2-(2,6-dioxo-3-piperidinyl)-6-fluoro-2,3-dihydro-1,3-dioxo-1h-isoindol-5-yl)-1-piperazinyl)methyl)-1-piperidinyl)-

    10. N-((1r,4r)-4-(3-chloro-4-cyanophenoxy)cyclohexyl)-6-(4-((4-(2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-2,3-dihydro-1h-isoindol-5-yl)piperazin-1-yl)methyl)piperidin-1-yl)pyridazine-3-carboxamide

    11. Starbld0008416

    12. Unii-h6nym0v650

    13. Arv-110 (protac)

    14. Arv-110 [who-dd]

    15. Chembl4862963

    16. Schembl20046698

    17. Gtpl11512

    18. Ex-a5017

    19. S6965

    20. Who 11542

    21. At25206

    22. Ac-37002

    23. As-84821

    24. Compound 406 [wo2018071606a1]

    25. Hy-138641

    26. Cs-0159884

    27. 6-[4-({4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-2,3-dihydro-1h-isoindol-5-yl]piperazin-1-yl}methyl)piperidin-1-yl]-n-[(1r,4r)-4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

    2.4 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 812.3 g/mol
    Molecular Formula C41H43ClFN9O6
    XLogP33.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count9
    Exact Mass811.3008860 g/mol
    Monoisotopic Mass811.3008860 g/mol
    Topological Polar Surface Area181 Ų
    Heavy Atom Count58
    Formal Charge0
    Complexity1590
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1