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    Divarasib

    DEVELOPMENTS

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    2D Structure
    Also known as: Gdc-6036, 2417987-45-0, Gdc6036, Rg-6330, Gdc 6036, 1-[(3s)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-[[(2s)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
    Molecular Formula
    C29H32ClF4N7O2
    Molecular Weight
    622.1  g/mol
    InChI Key
    ZRBPIAWWRPFDPY-IRXDYDNUSA-N
    FDA UNII
    E6S21PVT91
    Divarasib is an orally available inhibitor of the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon oral administration, divarasib selectively targets the KRAS G12C mutant and inhibits KRAS G12C mutant-dependent signaling. KRAS, a member of the RAS family of oncogenes, serves an important role in cell signaling, division and differentiation. Mutations of KRAS may induce constitutive signal transduction leading to tumor cell growth, proliferation, invasion, and metastasis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
    2.1.2 InChI
    InChI=1S/C29H32ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h5,11-12,16-17H,1,6-10,13-14H2,2-4H3,(H2,35,36)/t16-,17-/m0/s1
    2.1.3 InChI Key
    ZRBPIAWWRPFDPY-IRXDYDNUSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    E6S21PVT91
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Gdc-6036

    2. 2417987-45-0

    3. Gdc6036

    4. Rg-6330

    5. Gdc 6036

    6. 1-[(3s)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-[[(2s)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

    7. 1-((3s)-4-((7m)-7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((2s)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)prop-2-en-1-one

    8. 2-propen-1-one, 1-((3s)-4-((7r)-7-(6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl)-6-chloro-8-fluoro-2-(((2s)-1-methyl-2-pyrrolidinyl)methoxy)-4-quinazolinyl)-3-methyl-1-piperazinyl)-

    9. 1-((3s)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((2s)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)prop-2-en-1-one

    10. 1-{(3s)-4-[(7m)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2s)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}prop-2-en-1-one

    11. 2-propen-1-one, 1-[(3s)-4-[(7r)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2s)-1-methyl-2-pyrrolidinyl]methoxy]-4-quinazolinyl]-3-methyl-1-piperazinyl]-

    12. Refchem:135236

    13. Kras G12c Inhibitor Gdc-6036

    14. 1-((3s)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)-2-pyridyl)-6-chloro-8-fluoro-2-(((2s)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)prop-2-en-1-one

    15. Divarasib [inn]

    16. Rg6330

    17. E6s21pvt91

    18. Ro7435846

    19. Ro-7435846

    20. 2417917-17-8

    21. Divarasib [who-dd]

    22. Divarasib [usan]

    23. Unii-e6s21pvt91

    24. Orb1737448

    25. Chembl5095236

    26. Schembl22028856

    27. Schembl29379596

    28. Gtpl11963

    29. Gdc 6036 [who-dd]

    30. Zrbpiawwrpfdpy-irxdydnusa-n

    31. Bdbm535152

    32. Glxc-25585

    33. Glxc-27763

    34. Ex-a5694

    35. Us11236068, Example 17a

    36. Us11236068, Example 17b

    37. Nsc841802

    38. At41886

    39. Nsc-841802

    40. Compound 10 [pmid: 41766690]

    41. Ms-30794

    42. Hy-145928

    43. Cs-0435408

    44. G124090

    45. Gdc-6036; Gdc 6036; Gdc6036; Rg6330; Rg-6330; Rg 6330

    46. 1-((3s)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((s)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)prop-2-en-1-one

    47. 1-((s)-4-((r)-7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((s)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)prop-2-en-1-one

    48. 1-((s)-4-(7-((r)-6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((s)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)prop-2-en-1-one

    2.4 Create Date
    2020-06-27
    3 Chemical and Physical Properties
    Molecular Weight 622.1 g/mol
    Molecular Formula C29H32ClF4N7O2
    XLogP35.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count6
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area101
    Heavy Atom Count43
    Formal Charge0
    Complexity997
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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