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    ONC201

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    PharmaCompass
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    2D Structure
    Also known as: 1616632-77-9, Onc 201, Onc-201, Onc201, Nsc-350625, 9u35a31jai
    Molecular Formula
    C24H26N4O
    Molecular Weight
    386.5  g/mol
    InChI Key
    VLULRUCCHYVXOH-UHFFFAOYSA-N
    FDA UNII
    9U35A31JAI
    Akt/ERK Inhibitor ONC201 is a water soluble, orally bioavailable inhibitor of the serine/threonine protein kinase Akt (protein kinase B) and extracellular signal-regulated kinase (ERK), with potential antineoplastic activity. Upon administration, Akt/ERK inhibitor ONC201 binds to and inhibits the activity of Akt and 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)/TRAIL death receptor type 5 (DR5) signaling in AKT/ERK-overexpressing tumor cells. The PI3K/Akt signaling pathway and MAPK/ERK pathway are upregulated in a variety of tumor cell types and play a key role in tumor cell proliferation, differentiation and survival by inhibiting apoptosis. In addition, ONC201 is able to cross the blood-brain barrier.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
    2.1.2 InChI
    InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
    2.1.3 InChI Key
    VLULRUCCHYVXOH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=CC=C1CN2C(=O)C3=C(CCN(C3)CC4=CC=CC=C4)N5C2=NCC5
    2.2 Other Identifiers
    2.2.1 UNII
    9U35A31JAI
    2.3 Synonyms
    2.3.1 MeSH Synonyms

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

    2. Onc201

    3. Tic10 Compound

    4. Trail-inducing Compound 10

    2.3.2 Depositor-Supplied Synonyms

    1. 1616632-77-9

    2. Onc 201

    3. Onc-201

    4. Onc201

    5. Nsc-350625

    6. 9u35a31jai

    7. Mfcd28118993

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

    9. 1342897-86-2

    10. Active Isomer 2

    11. Tic10 Compound

    12. 7-benzyl-4-(2-methylbenzyl)-1,2,6,7,8,9-hexahydroimidazo(1,2-a)pyrido(3,4-e)pyrimidin-5(4h)-one

    13. Angular Tic10

    14. Tic10 Active Isomer

    15. Unii-9u35a31jai

    16. Gtpl9978

    17. Tic10?

    18. Chembl4297310

    19. Onc 201 [who-dd]

    20. Schembl16227974

    21. Ex-a669

    22. Hms3874g13

    23. Bcp14991

    24. Hy-15615a

    25. Nsc784931

    26. S7963

    27. Zinc169620396

    28. Ccg-264705

    29. Cs-3564

    30. Db14844

    31. Nsc 350625

    32. Nsc-784931

    33. Sb17110

    34. Ncgc00386747-03

    35. Ncgc00386747-06

    36. Ncgc00386747-09

    37. Ncgc00386747-10

    38. As-16735

    39. Sy242153

    40. Ft-0700231

    41. A883070

    42. J-690224

    43. Q27895916

    44. 2,4,6,7,8,9-hexahydro-4-((2-methylphenyl)methyl)-7-(phenylmethyl)imidazo(1,2-a)pyrido(3,4-e)pyrimidin-5(1h)-one

    45. 2,4,6,7,8,9-hexahydro-4-((2-methylphenyl)methyl)-7-phenylmethyl)imidazo)(1,2-a)pyrido(3,4-e)pyrimidin-5(1h)-one

    2.4 Create Date
    2014-05-26
    3 Chemical and Physical Properties
    Molecular Weight 386.5 g/mol
    Molecular Formula C24H26N4O
    XLogP32.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass386.21066147 g/mol
    Monoisotopic Mass386.21066147 g/mol
    Topological Polar Surface Area39.2 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity693
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)