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    ONC206

    PharmaCompass
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    2D Structure
    Also known as: Onc206, 1638178-87-6, Ow6lm47pnk, Onc 206, 11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one, 4-((2,4-difluorophenyl)methyl)-2,4,6,7,8,9-hexahydro-7-(phenylmethyl)imidazo(1,2-a)pyrido(3,4-e)pyrimidin-5(1h)-one
    Molecular Formula
    C23H22F2N4O
    Molecular Weight
    408.4  g/mol
    InChI Key
    ITMGVSSHWMTJRR-UHFFFAOYSA-N
    FDA UNII
    OW6LM47PNK
    DRD2 Antagonist/ClpP Agonist ONC206 is an orally bioavailable, selective bitopic dopamine receptor D2 (DRD2) antagonist and mitochondrial caseinolytic protease P (ClpP) agonist, with potential antineoplastic activity. Upon administration, DRD2 antagonist/ClpP agonist ONC206 targets, binds to and inhibits the activity of DRD2. This may inactivate Akt (protein kinase B) and extracellular signal-regulated kinase (ERK), which may result in inhibition of the phosphatidylinositol 3-kinase (PI3K)/Akt signal transduction pathway as well as the mitogen-activated protein kinase (MAPK)/ERK-mediated pathway. This may lead to the induction of tumor cell apoptosis mediated by tumor necrosis factor (TNF)-related apoptosis-inducing ligand (TRAIL)/death receptor type 5 (DR5; TRAIL receptor 2) signaling in tumor cells. In addition, ONC206 targets and binds to ClpP and induces proteolysis. This may disrupt mitochondrial structure and function in tumor cells and lead to tumor cell death. DRD2, a G protein-coupled receptor (GPCR), is overexpressed in various malignancies. It is activated by dopamine produced by the tumor cells or present in the tumor microenvironment (TME) and plays an important role in the pro-survival and stress signaling pathways. ONC206 is able to cross the blood-brain barrier (BBB).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
    2.1.2 InChI
    InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2
    2.1.3 InChI Key
    ITMGVSSHWMTJRR-UHFFFAOYSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    OW6LM47PNK
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Onc206

    2. 11-benzyl-7-((2,4-difluorophenyl)methyl)-2,5,7,11-tetrazatricyclo(7.4.0.02,6)trideca-1(9),5-dien-8-one

    2.3.2 Depositor-Supplied Synonyms

    1. Onc206

    2. 1638178-87-6

    3. Ow6lm47pnk

    4. Onc 206

    5. 11-benzyl-7-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

    6. 4-((2,4-difluorophenyl)methyl)-2,4,6,7,8,9-hexahydro-7-(phenylmethyl)imidazo(1,2-a)pyrido(3,4-e)pyrimidin-5(1h)-one

    7. 11-benzyl-7-((2,4-difluorophenyl)methyl)-2,5,7,11-tetrazatricyclo(7.4.0.02,6)trideca-1(9),5-dien-8-one

    8. Refchem:168241

    9. Drd2 Antagonist/clpp Agonist Onc206

    10. Unii-ow6lm47pnk

    11. 7-benzyl-4-(2,4-difluorobenzyl)-1,2,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4h)-one

    12. Orb1307929

    13. Chembl4650311

    14. Onc 206 [who-dd]

    15. Schembl20464679

    16. Schembl29538852

    17. Onc-206, Onc206 Powder

    18. Onc206?

    19. Glxc-23355

    20. Ex-a5759

    21. Nqc17887

    22. Nsc783746

    23. S6853

    24. Akos040742338

    25. Nsc-783746

    26. Da-76424

    27. Ms-27016

    28. Hy-135147

    29. Cs-0109614

    30. D87153

    2.4 Create Date
    2018-12-15
    3 Chemical and Physical Properties
    Molecular Weight 408.4 g/mol
    Molecular Formula C23H22F2N4O
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area39.2
    Heavy Atom Count30
    Formal Charge0
    Complexity733
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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