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    Onatasertib

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: 1228013-30-6, Onatasertib, Cc223, Onatasertib [usan], Atg-008, I8ra3543sy
    Molecular Formula
    C21H27N5O3
    Molecular Weight
    397.5  g/mol
    InChI Key
    UFKLYTOEMRFKAD-UHFFFAOYSA-N
    FDA UNII
    I8RA3543SY
    Onatasertib is an orally available inhibitor of the mammalian target of rapamycin (mTOR) with potential antineoplastic activity. Onatasertib inhibits the activity of mTOR, which may result in the induction of tumor cell apoptosis and a decrease in tumor cell proliferation. mTOR, a serine/threonine kinase that is upregulated in a variety of tumors, plays an important role downstream in the PI3K/AKT/mTOR signaling pathway, which is frequently dysregulated in human cancers.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[6-(2-hydroxypropan-2-yl)pyridin-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
    2.1.2 InChI
    InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)
    2.1.3 InChI Key
    UFKLYTOEMRFKAD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=NC=C(C=C1)C2=CN=C3C(=N2)N(C(=O)CN3)C4CCC(CC4)OC)O
    2.2 Other Identifiers
    2.2.1 UNII
    I8RA3543SY
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)-1-(4-methoxycyclohexyl)-3,4-dihydropyrazino(2,3-b)pyrazin-2(1h)-one

    2. Cc0482223

    2.3.2 Depositor-Supplied Synonyms

    1. 1228013-30-6

    2. Onatasertib

    3. Cc223

    4. Onatasertib [usan]

    5. Atg-008

    6. I8ra3543sy

    7. Chembl3586404

    8. Cc 223

    9. Onatasertib (usan)

    10. 7-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)-1-((1r,4r)-4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1h)-one

    11. 3-[6-(2-hydroxypropan-2-yl)pyridin-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

    12. 7-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)-1-(trans-4-methoxycyclohexyl)-3,4-dihydropyrazino(2,3-b)pyrazin-2(1h)-one

    13. 7-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)-1-(trans-4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1h)-one

    14. Pyrazino(2,3-b)pyrazin-2(1h)-one, 3,4-dihydro-7-(6-(1-hydroxy-1-methylethyl)-3-pyridinyl)-1-(trans-4-methoxycyclohexyl)-

    15. Pyrazino[2,3-b]pyrazin-2(1h)-one, 3,4-dihydro-7-[6-(1-hydroxy-1-methylethyl)-3-pyridinyl]-1-(trans-4-methoxycyclohexyl)-

    16. Compound 37 [pmid: 26083478]

    17. Onatasertib [inn]

    18. Unii-i8ra3543sy

    19. Onatasertib [who-dd]

    20. Schembl138069

    21. Schembl153700

    22. Schembl800493

    23. Gtpl8914

    24. Schembl16272828

    25. Ex-a781

    26. Bcp09953

    27. Bdbm50092783

    28. Mfcd28976054

    29. Nsc792971

    30. Nsc800982

    31. S7886

    32. Who 11237

    33. Akos030526335

    34. Zinc113219373

    35. Zinc114617828

    36. Ccg-268624

    37. Cs-4560

    38. Db12570

    39. Nsc-792971

    40. Nsc-800982

    41. Sb19154

    42. Ac-31533

    43. As-35243

    44. Hy-16956

    45. Ft-0700128

    46. A13078

    47. D11663

    48. J-690077

    49. Q27075761

    50. 1-((1beta,4alpha)-4-methoxycyclohexane-1-yl)-7-(2-(1-methyl-1-hydroxyethyl)-5-pyridyl)-1,2,3,4-tetrahydropyrazino[2,3-b]pyrazine-2-one

    51. 3,4-dihydro-7-(6-(1-hydroxy-1-methylethyl)-3-pyridinyl)-1-(trans-4-methoxycyclohexyl)pyrazino(2,3-b)pyrazin-2(1h)-one

    52. 7-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)-1-((trans)-4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1h)-one

    2.4 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 397.5 g/mol
    Molecular Formula C21H27N5O3
    XLogP31.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass397.21138974 g/mol
    Monoisotopic Mass397.21138974 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity581
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1