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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:13:53 UTC

Update Date

2021-09-26 22:59:15 UTC

HMDB ID

HMDB0248783

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vistusertib

Description

Vistusertib 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 Vistusertib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vistusertib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vistusertib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112104142D          

 34 38  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    4.2868   -1.6500    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 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
   -1.4289   -2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   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   -0.4125    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0248783
     RDKit          3D
Vistusertib
 64 68  0  0  0  0  0  0  0  0999 V2000
    8.5147   -2.5437   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657   -1.3124   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -1.1872   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -2.1740   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.0507    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    1.1788    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    2.3214    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    2.3488    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    1.2490    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    1.2239    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    2.3179    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    2.2644    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.0835    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.9797    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    2.0514    0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    2.5799    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    2.2378    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    2.0214    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    2.8864    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    2.6689   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    4.0601   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -0.2098   -0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -1.2713   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -2.4836   -0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -3.6241   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -4.9127   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -4.7048   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -3.8730   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -2.5935   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -2.4693   -2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -1.1773   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -0.0196    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    0.1011    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.1327    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888   -2.3927   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -3.3571   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -2.8205    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.5296    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    1.1569    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    3.1749    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    3.2699    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    3.2547    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    3.1330    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.6856    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.1080    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.2826    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    3.0411    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    3.9415    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272    2.6612   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    2.0388   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    4.6533    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    4.5524   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    4.0027   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -3.6574   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -3.6174   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -5.6821   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -5.2842   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -4.3876   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -3.6526    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -1.7414   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -1.4139   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -3.1914   -3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -2.6722   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.7581   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
  9 34  2  0
 34  5  1  0
 33 10  1  0
 32 13  1  0
 20 15  1  0
 29 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 34 64  1  0
M  END


  Mrv1652309112104142D          

 34 38  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    4.2868   -1.6500    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 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
   -1.4289   -2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   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   -0.4125    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248783

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=CC=CC(=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)

> <INCHI_KEY>
JUSFANSTBFGBAF-UHFFFAOYSA-N

> <FORMULA>
C25H30N6O3

> <MOLECULAR_WEIGHT>
462.554

> <EXACT_MASS>
462.23793885

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.279877040254554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.525267128666665

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.843255039278542

> <JCHEM_PKA_STRONGEST_BASIC>
2.0031474683306922

> <JCHEM_POLAR_SURFACE_AREA>
92.71000000000001

> <JCHEM_REFRACTIVITY>
133.05899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248783
     RDKit          3D
Vistusertib
 64 68  0  0  0  0  0  0  0  0999 V2000
    8.5147   -2.5437   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657   -1.3124   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -1.1872   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -2.1740   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.0507    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    1.1788    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    2.3214    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    2.3488    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    1.2490    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    1.2239    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    2.3179    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    2.2644    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.0835    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.9797    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    2.0514    0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    2.5799    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    2.2378    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    2.0214    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    2.8864    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    2.6689   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    4.0601   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -0.2098   -0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -1.2713   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -2.4836   -0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -3.6241   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -4.9127   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -4.7048   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -3.8730   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -2.5935   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -2.4693   -2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -1.1773   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -0.0196    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    0.1011    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.1327    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888   -2.3927   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -3.3571   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -2.8205    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.5296    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    1.1569    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    3.1749    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    3.2699    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    3.2547    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    3.1330    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.6856    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.1080    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.2826    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    3.0411    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    3.9415    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272    2.6612   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    2.0388   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    4.6533    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    4.5524   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    4.0027   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -3.6574   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -3.6174   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -5.6821   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -5.2842   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -4.3876   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -3.6526    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -1.7414   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -1.4139   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -3.1914   -3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -2.6722   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.7581   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
  9 34  2  0
 34  5  1  0
 33 10  1  0
 32 13  1  0
 20 15  1  0
 29 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 34 64  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   10   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0248783
HETATM    1  C1  UNL     1       8.515  -2.544  -0.434  1.00  0.00           C  
HETATM    2  N1  UNL     1       7.866  -1.312  -0.044  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.463  -1.187  -0.053  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.768  -2.174  -0.408  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.811   0.051   0.339  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.481   1.179   0.761  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.805   2.321   1.117  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.420   2.349   1.055  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.704   1.249   0.641  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.243   1.224   0.556  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.489   2.318   0.889  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.092   2.264   0.796  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.464   1.084   0.363  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.839   0.980   0.253  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.698   2.051   0.579  1.00  0.00           N  
HETATM   16  C13 UNL     1      -2.748   2.580   1.923  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.154   2.238   2.454  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.032   2.021   1.418  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.899   2.886   0.346  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.569   2.669  -0.395  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.063   4.060  -0.764  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.350  -0.210  -0.183  1.00  0.00           N  
HETATM   23  C18 UNL     1      -1.603  -1.271  -0.505  1.00  0.00           C  
HETATM   24  N4  UNL     1      -2.234  -2.484  -0.955  1.00  0.00           N  
HETATM   25  C19 UNL     1      -1.422  -3.624  -1.306  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.185  -4.913  -0.985  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.162  -4.705  -0.037  1.00  0.00           O  
HETATM   28  C21 UNL     1      -4.186  -3.873  -0.442  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.672  -2.594  -1.065  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.155  -2.469  -2.493  1.00  0.00           C  
HETATM   31  N5  UNL     1      -0.270  -1.177  -0.400  1.00  0.00           N  
HETATM   32  C24 UNL     1       0.300  -0.020   0.028  1.00  0.00           C  
HETATM   33  N6  UNL     1       1.634   0.101   0.140  1.00  0.00           N  
HETATM   34  C25 UNL     1       4.432   0.133   0.296  1.00  0.00           C  
HETATM   35  H1  UNL     1       9.089  -2.393  -1.383  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.787  -3.357  -0.645  1.00  0.00           H  
HETATM   37  H3  UNL     1       9.248  -2.820   0.354  1.00  0.00           H  
HETATM   38  H4  UNL     1       8.470  -0.530   0.240  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.577   1.157   0.810  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.383   3.175   1.440  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.889   3.270   1.344  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.907   3.255   1.231  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.500   3.133   1.059  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.624   3.686   1.954  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.032   2.108   2.600  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.072   1.283   3.015  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.489   3.041   3.162  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.993   3.941   0.688  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.727   2.661  -0.356  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.764   2.039  -1.265  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.046   4.653   0.182  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.830   4.552  -1.401  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.068   4.003  -1.226  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.452  -3.657  -0.777  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.178  -3.617  -2.408  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.494  -5.682  -0.578  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.624  -5.284  -1.932  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.877  -4.388  -1.138  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.792  -3.653   0.480  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.121  -1.741  -0.505  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.010  -1.414  -2.805  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.618  -3.191  -3.132  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.244  -2.672  -2.479  1.00  0.00           H  
HETATM   64  H30 UNL     1       3.887  -0.758  -0.037  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38
CONECT    3    4    4    5
CONECT    5    6    6   34
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   34   34
CONECT   10   11   11   33
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14   32
CONECT   14   15   22   22
CONECT   15   16   20
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19
CONECT   19   20   48   49
CONECT   20   21   50
CONECT   21   51   52   53
CONECT   22   23
CONECT   23   24   31   31
CONECT   24   25   29
CONECT   25   26   54   55
CONECT   26   27   56   57
CONECT   27   28
CONECT   28   29   58   59
CONECT   29   30   60
CONECT   30   61   62   63
CONECT   31   32
CONECT   32   33   33
CONECT   34   64
END

HMDB0248783
     RDKit          3D
Vistusertib
 64 68  0  0  0  0  0  0  0  0999 V2000
    8.5147   -2.5437   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657   -1.3124   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -1.1872   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -2.1740   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.0507    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    1.1788    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    2.3214    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    2.3488    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    1.2490    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    1.2239    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    2.3179    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    2.2644    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.0835    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.9797    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    2.0514    0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    2.5799    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    2.2378    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    2.0214    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    2.8864    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    2.6689   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    4.0601   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -0.2098   -0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -1.2713   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -2.4836   -0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -3.6241   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -4.9127   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -4.7048   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -3.8730   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -2.5935   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -2.4693   -2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -1.1773   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -0.0196    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    0.1011    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.1327    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888   -2.3927   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -3.3571   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -2.8205    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.5296    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    1.1569    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    3.1749    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    3.2699    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    3.2547    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    3.1330    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.6856    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.1080    2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.2826    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    3.0411    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    3.9415    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272    2.6612   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    2.0388   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    4.6533    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    4.5524   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    4.0027   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -3.6574   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -3.6174   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -5.6821   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -5.2842   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -4.3876   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -3.6526    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -1.7414   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -1.4139   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -3.1914   -3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -2.6722   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.7581   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
  9 34  2  0
 34  5  1  0
 33 10  1  0
 32 13  1  0
 20 15  1  0
 29 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 34 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀N₆O₃

Average Molecular Weight

462.554

Monoisotopic Molecular Weight

462.23793885

IUPAC Name

3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

Traditional Name

3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=CC=CC(=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C

InChI Identifier

InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)

InChI Key

JUSFANSTBFGBAF-UHFFFAOYSA-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

2-phenylpyridine
Pyrido[2,3-d]pyrimidine
Pyridopyrimidine
Benzamide
Benzoic acid or derivatives
Benzoyl
Dialkylarylamine
Aminopyrimidine
Monocyclic benzene moiety
Morpholine
Imidolactam
Benzenoid
Oxazinane
Pyrimidine
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Tertiary amine
Secondary carboxylic acid amide
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.22	ALOGPS
logP	3.53	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.06 m³·mol⁻¹	ChemAxon
Polarizability	51.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	208.196	30932474
DeepCCS	[M-H]-	205.801	30932474
DeepCCS	[M-2H]-	238.827	30932474
DeepCCS	[M+Na]+	214.109	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.4	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.6	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vistusertib	CNC(=O)C1=CC=CC(=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C	4424.8	Standard polar	33892256
Vistusertib	CNC(=O)C1=CC=CC(=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C	4147.6	Standard non polar	33892256
Vistusertib	CNC(=O)C1=CC=CC(=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C	4448.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vistusertib,1TMS,isomer #1	CC1COCCN1C1=NC(N2CCOCC2C)=C2C=CC(C3=CC=CC(C(=O)N(C)[Si](C)(C)C)=C3)=NC2=N1	4235.9	Semi standard non polar	33892256
Vistusertib,1TMS,isomer #1	CC1COCCN1C1=NC(N2CCOCC2C)=C2C=CC(C3=CC=CC(C(=O)N(C)[Si](C)(C)C)=C3)=NC2=N1	3898.6	Standard non polar	33892256
Vistusertib,1TMS,isomer #1	CC1COCCN1C1=NC(N2CCOCC2C)=C2C=CC(C3=CC=CC(C(=O)N(C)[Si](C)(C)C)=C3)=NC2=N1	5140.8	Standard polar	33892256
Vistusertib,1TBDMS,isomer #1	CC1COCCN1C1=NC(N2CCOCC2C)=C2C=CC(C3=CC=CC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C3)=NC2=N1	4397.8	Semi standard non polar	33892256
Vistusertib,1TBDMS,isomer #1	CC1COCCN1C1=NC(N2CCOCC2C)=C2C=CC(C3=CC=CC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C3)=NC2=N1	4148.6	Standard non polar	33892256
Vistusertib,1TBDMS,isomer #1	CC1COCCN1C1=NC(N2CCOCC2C)=C2C=CC(C3=CC=CC(C(=O)N(C)[Si](C)(C)C(C)(C)C)=C3)=NC2=N1	5227.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vistusertib GC-MS (Non-derivatized) - 70eV, Positive	splash10-05o1-0007900000-37dc27311e1b6d5d9d2e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vistusertib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vistusertib 10V, Negative-QTOF	splash10-03di-0000900000-08429dd51ed0f22da244	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vistusertib 20V, Negative-QTOF	splash10-0w29-0003900000-66839a04305c04a198bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vistusertib 40V, Negative-QTOF	splash10-0imi-3239500000-f2de47f8784747cf57c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vistusertib 10V, Positive-QTOF	splash10-03di-0000900000-cdd1784115313d37c389	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vistusertib 20V, Positive-QTOF	splash10-01q9-0000900000-c192c12e261b31faba5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vistusertib 40V, Positive-QTOF	splash10-0r00-0007900000-f7f69045aaf70ab87ac3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

30922972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44200550

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Vistusertib (HMDB0248783)

MOL for HMDB0248783 (Vistusertib)

3D MOL for HMDB0248783 (Vistusertib)

3D SDF for HMDB0248783 (Vistusertib)

3D-SDF for HMDB0248783 (Vistusertib)

PDB for HMDB0248783 (Vistusertib)

3D PDB for HMDB0248783 (Vistusertib)

SMILES for HMDB0248783 (Vistusertib)

INCHI for HMDB0248783 (Vistusertib)

Structure for HMDB0248783 (Vistusertib)

3D Structure for HMDB0248783 (Vistusertib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra