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    Setidegrasib

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: 2821793-99-9, 3nq4me292x, Refchem:1098491, Kras g12d inhibitor 17, Setidegrasib [inn], Orb1982739
    Molecular Formula
    C60H65FN12O7S
    Molecular Weight
    1117.3  g/mol
    InChI Key
    XXWMEQMGQNHRAF-WFJRNIGCSA-N
    FDA UNII
    3NQ4ME292X
    Setidegrasib is a small molecule drug. The usage of the INN stem '-rasib' in the name indicates that Setidegrasib is a Ras protein inhibitor. Setidegrasib has a monoisotopic molecular weight of 1116.48 Da.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C60H65FN12O7S/c1-31(2)54(59(77)72-26-41(75)20-50(72)58(76)65-49(28-74)37-11-13-38(14-12-37)56-33(4)63-30-81-56)73-27-48(69-70-73)36-7-5-34(6-8-36)29-79-55-52(51-32(3)46(61)22-47-45(51)24-64-68-47)43(35-9-10-35)21-44-53(55)66-60(80-42-15-17-78-18-16-42)67-57(44)71-25-39-19-40(71)23-62-39/h5-8,11-14,21-22,24,27,30-31,35,39-42,49-50,54,62,74-75H,9-10,15-20,23,25-26,28-29H2,1-4H3,(H,64,68)(H,65,76)/t39-,40-,41+,49-,50-,54-/m0/s1
    2.1.3 InChI Key
    XXWMEQMGQNHRAF-WFJRNIGCSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    3NQ4ME292X
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2821793-99-9

    2. 3nq4me292x

    3. Refchem:1098491

    4. Kras G12d Inhibitor 17

    5. Setidegrasib [inn]

    6. Orb1982739

    7. Schembl26963151

    8. Schembl29860092

    9. Yqf2672

    10. A1l66

    11. Ex-a11454

    12. Da-54678

    13. Hy-148273

    14. Cs-0618100

    15. En300-44826014

    16. (2s,4r)-1-((2s)-2-(4-(4-(((4-((1s,4s)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-cyclopropyl-7-(6-fluoro-5-methyl-1h-indazol-4-yl)-2-((tetrahydro-2h-pyran-4-yl)oxy)quinazolin-8-yl)oxy)methyl)phenyl)-1h-1,2,3-triazol-1-yl)-3-methylbutanoyl)-4-hydroxy-n-((r)-2-hydroxy-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

    17. (2s,4r)-1-[(2s)-2-(4-{4-[({6-cyclopropyl-4-[(1s,4s)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1h-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl}oxy)methyl]phenyl}-1h-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-n-[(1r)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

    18. (2s,4r)-1-[(2s)-2-[4-[4-[[6-cyclopropyl-4-[(1s,4s)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1h-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-n-[(1r)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

    19. 2-pyrrolidinecarboxamide, 1-[(2s)-2-[4-[4-[[[6-cyclopropyl-4-(1s,4s)-2,5-diazabicyclo[2.2.1]hept-2-yl-7-(6-fluoro-5-methyl-1h-indazol-4-yl)-2-[(tetrahydro-2h-pyran-4-yl)oxy]-8-quinazolinyl]oxy]methyl]phenyl]-1h-1,2,3-triazol-1-yl]-3-methyl-1-oxobutyl]-4-hydroxy-n-[(1r)-2-hydroxy-1-[4-(4-methyl-5-thiazolyl)phenyl]ethyl]-, (2s,4r)-

    2.4 Create Date
    2022-08-27
    3 Chemical and Physical Properties
    Molecular Weight 1117.3 g/mol
    Molecular Formula C60H65FN12O7S
    XLogP37.7
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count17
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area259
    Heavy Atom Count81
    Formal Charge0
    Complexity2130
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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