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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:51:03 UTC

Update Date

2021-09-24 19:51:04 UTC

HMDB ID

HMDB0304845

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sotorasib

Description

Sotorasib, also known as AMG 510 or lumakras, belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Sotorasib.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309242121512D          

 41 45  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 33  1  0  0  0  0
 27 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0304845
     RDKit          3D
Sotorasib
 71 75  0  0  0  0  0  0  0  0999 V2000
    7.1932   -0.8933   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -0.7589   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -0.8654   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -0.6276    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -1.1619    0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.5166   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.3581   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.1656    0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -0.3267    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.2999    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.4966    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.4452    2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.7135    1.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.9388    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.5038    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.2032    3.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.7031    2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -1.3630    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -1.7832    0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -1.5937    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -2.1061   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -2.7063   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -3.2780   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2909    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.0863   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    2.0830   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    2.9525   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    2.5844   -2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    1.4120   -3.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    3.3480   -3.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    4.5114   -2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    4.9039   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    4.1082   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    4.4889    0.1246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    2.3168   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    3.3293   -2.2286 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.5094   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.4893    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.1675    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2259    0.5902    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.0605    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -0.7637   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.1053   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5618   -0.5186   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -2.3506   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -1.9468   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    0.4930   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6965   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.5265    4.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.4952    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    1.0447    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.3364    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484   -1.5160    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.3663   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -3.2918   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -1.9434   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -3.4555   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -3.0020   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -3.6669    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -4.1294   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    0.8261   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155    3.0905   -4.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    5.1278   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    5.8242   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    1.6641   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.9781    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -0.0335    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    1.6748    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    0.5822    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.9401    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.9207    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 26 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  1  0
 39 41  1  0
 41  5  1  0
 38  9  1  0
 20 14  1  0
 38 24  1  0
 33 27  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 37 65  1  0
 39 66  1  6
 40 67  1  0
 40 68  1  0
 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END


  Mrv1652309242121512D          

 41 45  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 33  1  0  0  0  0
 27 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304845

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=CC(F)=C(N=C12)C1=C(O)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1

> <INCHI_KEY>
NXQKSXLFSAEQCZ-SFHVURJKSA-N

> <FORMULA>
C30H30F2N6O3

> <MOLECULAR_WEIGHT>
560.606

> <EXACT_MASS>
560.234745176

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.20688577670865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-1H,2H-pyrido[2,3-d]pyrimidin-2-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.580982079194177

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.996179834362807

> <JCHEM_PKA_STRONGEST_BASIC>
5.474572298875777

> <JCHEM_POLAR_SURFACE_AREA>
102.23000000000002

> <JCHEM_REFRACTIVITY>
150.11759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304845
     RDKit          3D
Sotorasib
 71 75  0  0  0  0  0  0  0  0999 V2000
    7.1932   -0.8933   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -0.7589   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -0.8654   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -0.6276    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -1.1619    0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.5166   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.3581   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.1656    0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -0.3267    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.2999    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.4966    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.4452    2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.7135    1.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.9388    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.5038    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.2032    3.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.7031    2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -1.3630    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -1.7832    0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -1.5937    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -2.1061   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -2.7063   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -3.2780   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2909    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.0863   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    2.0830   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    2.9525   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    2.5844   -2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    1.4120   -3.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    3.3480   -3.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    4.5114   -2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    4.9039   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    4.1082   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    4.4889    0.1246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    2.3168   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    3.3293   -2.2286 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.5094   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.4893    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.1675    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2259    0.5902    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.0605    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -0.7637   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.1053   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5618   -0.5186   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -2.3506   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -1.9468   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    0.4930   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6965   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.5265    4.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.4952    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    1.0447    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.3364    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484   -1.5160    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.3663   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -3.2918   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -1.9434   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -3.4555   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -3.0020   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -3.6669    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -4.1294   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    0.8261   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155    3.0905   -4.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    5.1278   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    5.8242   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    1.6641   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.9781    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -0.0335    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    1.6748    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    0.5822    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.9401    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.9207    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 26 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  1  0
 39 41  1  0
 41  5  1  0
 38  9  1  0
 20 14  1  0
 38 24  1  0
 33 27  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 37 65  1  0
 39 66  1  6
 40 67  1  0
 40 68  1  0
 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.198  -2.149   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0       8.002  -0.000   0.000  0.00  0.00           F+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  F   UNK     0       6.668  -5.390   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   15   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   11   27                                                  
CONECT   34   31   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0304845
HETATM    1  C1  UNL     1       7.193  -0.893  -2.491  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.466  -0.759  -1.231  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.617  -0.865  -0.070  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.296  -0.628   1.045  1.00  0.00           O  
HETATM    5  N1  UNL     1       5.267  -1.162   0.057  1.00  0.00           N  
HETATM    6  C4  UNL     1       4.280  -1.517  -0.904  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.249  -0.358  -1.039  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.785  -0.166   0.333  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.410  -0.327   0.596  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.972  -1.300   1.420  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.329  -1.497   1.694  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.628  -2.445   2.486  1.00  0.00           O  
HETATM   13  N4  UNL     1      -1.273  -0.714   1.146  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.655  -0.939   1.452  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.206  -0.504   2.642  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.336   0.203   3.606  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.526  -0.703   2.961  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.307  -1.363   2.044  1.00  0.00           C  
HETATM   19  N5  UNL     1      -4.767  -1.783   0.891  1.00  0.00           N  
HETATM   20  C13 UNL     1      -3.466  -1.594   0.561  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.998  -2.106  -0.734  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.167  -2.706  -1.519  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.056  -3.278  -0.462  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.906   0.291   0.304  1.00  0.00           C  
HETATM   25  N6  UNL     1      -1.842   1.086  -0.250  1.00  0.00           N  
HETATM   26  C18 UNL     1      -1.494   2.083  -1.079  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.495   2.952  -1.687  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.026   2.584  -2.900  1.00  0.00           C  
HETATM   29  O3  UNL     1      -2.616   1.412  -3.526  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.978   3.348  -3.546  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.388   4.511  -2.930  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.860   4.904  -1.696  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.905   4.108  -1.079  1.00  0.00           C  
HETATM   34  F1  UNL     1      -2.389   4.489   0.125  1.00  0.00           F  
HETATM   35  C25 UNL     1      -0.175   2.317  -1.384  1.00  0.00           C  
HETATM   36  F2  UNL     1       0.200   3.329  -2.229  1.00  0.00           F  
HETATM   37  C26 UNL     1       0.781   1.509  -0.823  1.00  0.00           C  
HETATM   38  C27 UNL     1       0.448   0.489   0.024  1.00  0.00           C  
HETATM   39  C28 UNL     1       3.790   0.168   1.317  1.00  0.00           C  
HETATM   40  C29 UNL     1       3.226   0.590   2.626  1.00  0.00           C  
HETATM   41  C30 UNL     1       4.706  -1.061   1.444  1.00  0.00           C  
HETATM   42  H1  UNL     1       8.031  -0.764  -3.214  1.00  0.00           H  
HETATM   43  H2  UNL     1       6.238  -1.105  -2.891  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.562  -0.519  -1.050  1.00  0.00           H  
HETATM   45  H4  UNL     1       3.659  -2.351  -0.396  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.560  -1.947  -1.839  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.863   0.493  -1.369  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.475  -0.697  -1.721  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.085  -0.527   4.421  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.367   0.495   3.158  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.895   1.045   4.033  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.888  -0.336   3.908  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.348  -1.516   2.304  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.526  -1.366  -1.384  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.812  -3.292  -0.820  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.770  -1.943  -2.018  1.00  0.00           H  
HETATM   57  H16 UNL     1      -3.725  -3.456  -2.209  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.994  -3.002  -0.682  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.148  -3.667   0.557  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.266  -4.129  -1.161  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.921   0.826  -3.083  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.415   3.090  -4.496  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.123   5.128  -3.401  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.216   5.824  -1.258  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.841   1.664  -1.037  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.411   0.978   0.901  1.00  0.00           H  
HETATM   67  H26 UNL     1       2.407  -0.034   3.000  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.934   1.675   2.529  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.044   0.582   3.378  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.068  -1.940   1.610  1.00  0.00           H  
HETATM   71  H30 UNL     1       5.509  -0.921   2.161  1.00  0.00           H  
CONECT    1    2    2   42   43
CONECT    2    3   44
CONECT    3    4    4    5
CONECT    5    6   41
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   39
CONECT    9   10   10   38
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   24
CONECT   14   15   15   20
CONECT   15   16   17
CONECT   16   49   50   51
CONECT   17   18   18   52
CONECT   18   19   53
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   23   54
CONECT   22   55   56   57
CONECT   23   58   59   60
CONECT   24   25   25   38
CONECT   25   26
CONECT   26   27   35   35
CONECT   27   28   28   33
CONECT   28   29   30
CONECT   29   61
CONECT   30   31   31   62
CONECT   31   32   63
CONECT   32   33   33   64
CONECT   33   34
CONECT   35   36   37
CONECT   37   38   38   65
CONECT   39   40   41   66
CONECT   40   67   68   69
CONECT   41   70   71
END

HMDB0304845
     RDKit          3D
Sotorasib
 71 75  0  0  0  0  0  0  0  0999 V2000
    7.1932   -0.8933   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -0.7589   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -0.8654   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -0.6276    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -1.1619    0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.5166   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.3581   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.1656    0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -0.3267    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.2999    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.4966    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.4452    2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.7135    1.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.9388    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.5038    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.2032    3.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -0.7031    2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -1.3630    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -1.7832    0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -1.5937    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -2.1061   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -2.7063   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -3.2780   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2909    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.0863   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    2.0830   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    2.9525   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    2.5844   -2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    1.4120   -3.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    3.3480   -3.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    4.5114   -2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    4.9039   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    4.1082   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    4.4889    0.1246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    2.3168   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    3.3293   -2.2286 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.5094   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.4893    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.1675    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2259    0.5902    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.0605    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -0.7637   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.1053   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5618   -0.5186   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -2.3506   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -1.9468   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    0.4930   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6965   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.5265    4.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.4952    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    1.0447    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.3364    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484   -1.5160    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.3663   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -3.2918   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -1.9434   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -3.4555   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -3.0020   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -3.6669    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -4.1294   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    0.8261   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155    3.0905   -4.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    5.1278   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    5.8242   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    1.6641   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.9781    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -0.0335    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    1.6748    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    0.5822    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.9401    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.9207    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 26 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  1  0
 39 41  1  0
 41  5  1  0
 38  9  1  0
 20 14  1  0
 38 24  1  0
 33 27  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 37 65  1  0
 39 66  1  6
 40 67  1  0
 40 68  1  0
 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AMG 510	ChEBI
AMG-510	ChEBI
AMG510	ChEBI
Lumakras	ChEBI
Sotorasibum	ChEBI
6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-((2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido(2,3-D)pyrimidin-2-one	HMDB

Chemical Formula

C₃₀H₃₀F₂N₆O₃

Average Molecular Weight

560.606

Monoisotopic Molecular Weight

560.234745176

IUPAC Name

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-1H,2H-pyrido[2,3-d]pyrimidin-2-one

Traditional Name

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=CC(F)=C(N=C12)C1=C(O)C=CC=C1F

InChI Identifier

InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1

InChI Key

NXQKSXLFSAEQCZ-SFHVURJKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

N-arylpiperazine
2-phenylpyridine
Pyrido[2,3-d]pyrimidine
Pyridopyrimidine
Dialkylarylamine
3-fluorophenol
3-halophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Methylpyridine
Pyrimidone
Phenol
Halobenzene
Fluorobenzene
Aminopyrimidine
Imidolactam
Benzenoid
Pyrimidine
Piperazine
1,4-diazinane
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Acrylic acid or derivatives
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304845)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.6	ALOGPS
logP	4.58	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7	ChemAxon
pKa (Strongest Basic)	5.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	150.12 m³·mol⁻¹	ChemAxon
Polarizability	57.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	230.679	32859911
AllCCS	[M+H-H2O]+	229.084	32859911
AllCCS	[M+Na]+	232.541	32859911
AllCCS	[M+NH4]+	232.129	32859911
AllCCS	[M-H]-	226.343	32859911
AllCCS	[M+Na-2H]-	227.403	32859911
AllCCS	[M+HCOO]-	228.722	32859911
DeepCCS	[M-2H]-	255.947	30932474
DeepCCS	[M+Na]+	230.136	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotorasib 10V, Positive-QTOF	splash10-03di-0000090000-c0f795efa9e8cecb4cc5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotorasib 20V, Positive-QTOF	splash10-03di-0000390000-8e62a2fd3b93cc0612f1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotorasib 40V, Positive-QTOF	splash10-0229-0005910000-f192e86b2fc255a61b14	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotorasib 10V, Negative-QTOF	splash10-0a4i-0200090000-431d258988b4669912bb	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotorasib 20V, Negative-QTOF	splash10-0a4i-1000190000-afb1077fcbbc66c34746	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotorasib 40V, Negative-QTOF	splash10-0a4i-1103890000-2f02244c6119e220d081	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72380148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sotorasib

METLIN ID

Not Available

PubChem Compound

137278711

PDB ID

Not Available

ChEBI ID

178199

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Sotorasib (HMDB0304845)

MOL for HMDB0304845 (Sotorasib)

3D MOL for HMDB0304845 (Sotorasib)

3D SDF for HMDB0304845 (Sotorasib)

3D-SDF for HMDB0304845 (Sotorasib)

PDB for HMDB0304845 (Sotorasib)

3D PDB for HMDB0304845 (Sotorasib)

SMILES for HMDB0304845 (Sotorasib)

INCHI for HMDB0304845 (Sotorasib)

Structure for HMDB0304845 (Sotorasib)

3D Structure for HMDB0304845 (Sotorasib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra