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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:09:38 UTC

Update Date

2021-09-26 23:12:27 UTC

HMDB ID

HMDB0256629

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gedatolisib

Description

Gedatolisib belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. Based on a literature review very few articles have been published on Gedatolisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gedatolisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gedatolisib 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


  Mrv1652310201622582D          

 45 50  0  0  0  0            999 V2000
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 45  1  0  0  0  0
M  END

HMDB0256629
     RDKit          3D
Gedatolisib
 86 91  0  0  0  0  0  0  0  0999 V2000
   13.0182    1.0324    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7095    0.4715    0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4016   -0.4846    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963    0.3805   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083   -0.7387   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2818    0.5499   -1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    0.9161   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    1.9975   -1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652310201622582D          

 45 50  0  0  0  0            999 V2000
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -11.1375    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
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 16 17  2  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256629

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)

> <INCHI_KEY>
DWZAEMINVBZMHQ-UHFFFAOYSA-N

> <FORMULA>
C32H41N9O4

> <MOLECULAR_WEIGHT>
615.739

> <EXACT_MASS>
615.328150836

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.1777177017907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.6520055421661404

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.78438393579966

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.166071149135892

> <JCHEM_PKA_STRONGEST_BASIC>
9.666588986793734

> <JCHEM_POLAR_SURFACE_AREA>
128.29

> <JCHEM_REFRACTIVITY>
189.14859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256629
     RDKit          3D
Gedatolisib
 86 91  0  0  0  0  0  0  0  0999 V2000
   13.0182    1.0324    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7095    0.4715    0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4016   -0.4846    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963    0.3805   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083   -0.7387   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797   -0.5835   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    0.5499   -1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    0.9161   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    1.9975   -1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5244    0.8557   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.3347   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.7119    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4425    1.6862   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3630   -2.0967    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -2.3807    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -3.3142    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -2.7812    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1783   -2.1906   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1766   -0.6431   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2763   -1.5867    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7466   -2.8371   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  8  9  2  0
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 45 86  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -14.670  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -14.670  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -20.005 -10.010   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0     -22.673 -10.010   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -21.339 -16.940   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -22.673 -19.250   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0     -24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -24.006 -16.940   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -25.340 -19.250   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0     -20.005 -19.250   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.005 -20.790   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0256629
HETATM    1  C1  UNL     1      13.018   1.032   0.631  1.00  0.00           C  
HETATM    2  N1  UNL     1      11.710   0.472   0.555  1.00  0.00           N  
HETATM    3  C2  UNL     1      11.402  -0.485   1.539  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.196   0.380  -0.735  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.308  -0.739  -1.099  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.880  -0.584  -0.520  1.00  0.00           C  
HETATM    7  N2  UNL     1       8.282   0.550  -1.192  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.940   0.916  -1.216  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.721   1.997  -1.943  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.776   0.337  -0.600  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.524   0.856  -0.890  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.364   0.335  -0.319  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.380  -0.712   0.551  1.00  0.00           C  
HETATM   14  N3  UNL     1       2.242  -1.300   1.126  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.925  -0.927   0.850  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.546   0.000   0.068  1.00  0.00           O  
HETATM   17  N4  UNL     1      -0.167  -1.624   1.472  1.00  0.00           N  
HETATM   18  C12 UNL     1      -1.487  -1.281   1.196  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.391  -2.292   0.860  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.709  -2.015   0.585  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.188  -0.706   0.636  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.570  -0.418   0.308  1.00  0.00           C  
HETATM   23  N5  UNL     1      -6.423  -1.386  -0.078  1.00  0.00           N  
HETATM   24  C17 UNL     1      -7.699  -1.121  -0.413  1.00  0.00           C  
HETATM   25  N6  UNL     1      -8.638  -2.076  -0.823  1.00  0.00           N  
HETATM   26  C18 UNL     1      -9.987  -1.716  -1.227  1.00  0.00           C  
HETATM   27  C19 UNL     1     -10.900  -2.374  -0.212  1.00  0.00           C  
HETATM   28  O3  UNL     1     -10.237  -3.299   0.580  1.00  0.00           O  
HETATM   29  C20 UNL     1      -9.439  -4.185  -0.127  1.00  0.00           C  
HETATM   30  C21 UNL     1      -8.315  -3.480  -0.852  1.00  0.00           C  
HETATM   31  N7  UNL     1      -8.109   0.158  -0.352  1.00  0.00           N  
HETATM   32  C22 UNL     1      -7.284   1.143   0.028  1.00  0.00           C  
HETATM   33  N8  UNL     1      -7.694   2.496   0.063  1.00  0.00           N  
HETATM   34  C23 UNL     1      -8.378   3.063  -1.111  1.00  0.00           C  
HETATM   35  C24 UNL     1      -9.216   4.217  -0.609  1.00  0.00           C  
HETATM   36  O4  UNL     1      -9.812   3.783   0.580  1.00  0.00           O  
HETATM   37  C25 UNL     1      -8.902   3.797   1.641  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.506   3.350   1.204  1.00  0.00           C  
HETATM   39  N9  UNL     1      -6.005   0.843   0.361  1.00  0.00           N  
HETATM   40  C27 UNL     1      -3.294   0.269   0.969  1.00  0.00           C  
HETATM   41  C28 UNL     1      -1.954  -0.002   1.248  1.00  0.00           C  
HETATM   42  C29 UNL     1       4.646  -1.243   0.849  1.00  0.00           C  
HETATM   43  C30 UNL     1       5.792  -0.730   0.292  1.00  0.00           C  
HETATM   44  C31 UNL     1       9.256   1.391  -1.921  1.00  0.00           C  
HETATM   45  C32 UNL     1      10.444   1.674  -1.060  1.00  0.00           C  
HETATM   46  H1  UNL     1      13.040   1.906   1.344  1.00  0.00           H  
HETATM   47  H2  UNL     1      13.264   1.498  -0.361  1.00  0.00           H  
HETATM   48  H3  UNL     1      13.833   0.308   0.840  1.00  0.00           H  
HETATM   49  H4  UNL     1      10.699  -0.014   2.280  1.00  0.00           H  
HETATM   50  H5  UNL     1      11.075  -1.479   1.216  1.00  0.00           H  
HETATM   51  H6  UNL     1      12.341  -0.684   2.137  1.00  0.00           H  
HETATM   52  H7  UNL     1      12.066   0.360  -1.461  1.00  0.00           H  
HETATM   53  H8  UNL     1      10.712  -1.756  -0.891  1.00  0.00           H  
HETATM   54  H9  UNL     1      10.155  -0.726  -2.198  1.00  0.00           H  
HETATM   55  H10 UNL     1       8.369  -1.495  -0.901  1.00  0.00           H  
HETATM   56  H11 UNL     1       8.915  -0.450   0.552  1.00  0.00           H  
HETATM   57  H12 UNL     1       4.442   1.686  -1.580  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.417   0.790  -0.585  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.363  -2.097   1.836  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.066  -2.381   2.142  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.996  -3.314   0.826  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.413  -2.781   0.318  1.00  0.00           H  
HETATM   63  H18 UNL     1     -10.178  -2.191  -2.233  1.00  0.00           H  
HETATM   64  H19 UNL     1     -10.177  -0.643  -1.230  1.00  0.00           H  
HETATM   65  H20 UNL     1     -11.276  -1.587   0.477  1.00  0.00           H  
HETATM   66  H21 UNL     1     -11.747  -2.837  -0.738  1.00  0.00           H  
HETATM   67  H22 UNL     1      -8.969  -4.850   0.647  1.00  0.00           H  
HETATM   68  H23 UNL     1     -10.021  -4.845  -0.820  1.00  0.00           H  
HETATM   69  H24 UNL     1      -7.362  -3.734  -0.372  1.00  0.00           H  
HETATM   70  H25 UNL     1      -8.298  -3.859  -1.901  1.00  0.00           H  
HETATM   71  H26 UNL     1      -7.618   3.403  -1.858  1.00  0.00           H  
HETATM   72  H27 UNL     1      -9.015   2.303  -1.604  1.00  0.00           H  
HETATM   73  H28 UNL     1     -10.029   4.478  -1.308  1.00  0.00           H  
HETATM   74  H29 UNL     1      -8.533   5.063  -0.415  1.00  0.00           H  
HETATM   75  H30 UNL     1      -9.263   3.014   2.354  1.00  0.00           H  
HETATM   76  H31 UNL     1      -8.883   4.746   2.186  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.879   4.248   0.991  1.00  0.00           H  
HETATM   78  H33 UNL     1      -7.052   2.802   2.043  1.00  0.00           H  
HETATM   79  H34 UNL     1      -3.632   1.297   1.021  1.00  0.00           H  
HETATM   80  H35 UNL     1      -1.258   0.807   1.523  1.00  0.00           H  
HETATM   81  H36 UNL     1       4.665  -2.086   1.544  1.00  0.00           H  
HETATM   82  H37 UNL     1       6.703  -1.177   0.578  1.00  0.00           H  
HETATM   83  H38 UNL     1       8.757   2.390  -2.101  1.00  0.00           H  
HETATM   84  H39 UNL     1       9.482   0.995  -2.916  1.00  0.00           H  
HETATM   85  H40 UNL     1      10.073   2.130  -0.107  1.00  0.00           H  
HETATM   86  H41 UNL     1      11.107   2.396  -1.549  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4
CONECT    3   49   50   51
CONECT    4    5   45   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   44
CONECT    8    9    9   10
CONECT   10   11   11   43
CONECT   11   12   57
CONECT   12   13   13   58
CONECT   13   14   42
CONECT   14   15   59
CONECT   15   16   16   17
CONECT   17   18   60
CONECT   18   19   19   41
CONECT   19   20   61
CONECT   20   21   21   62
CONECT   21   22   40
CONECT   22   23   23   39
CONECT   23   24
CONECT   24   25   31   31
CONECT   25   26   30
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   29
CONECT   29   30   67   68
CONECT   30   69   70
CONECT   31   32
CONECT   32   33   39   39
CONECT   33   34   38
CONECT   34   35   71   72
CONECT   35   36   73   74
CONECT   36   37
CONECT   37   38   75   76
CONECT   38   77   78
CONECT   40   41   41   79
CONECT   41   80
CONECT   42   43   43   81
CONECT   43   82
CONECT   44   45   83   84
CONECT   45   85   86
END

HMDB0256629
     RDKit          3D
Gedatolisib
 86 91  0  0  0  0  0  0  0  0999 V2000
   13.0182    1.0324    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7095    0.4715    0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4016   -0.4846    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963    0.3805   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083   -0.7387   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797   -0.5835   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    0.5499   -1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    0.9161   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    1.9975   -1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757    0.3368   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.8557   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.3347   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.7119    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.3002    1.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -0.9274    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    0.0004    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.6236    1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -1.2808    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.2921    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -2.0147    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -0.7064    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697   -0.4178    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234   -1.3859   -0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6986   -1.1213   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6379   -2.0761   -0.8229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9866   -1.7155   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8998   -2.3744   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2369   -3.2986    0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4386   -4.1852   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3152   -3.4799   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1085    0.1578   -0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837    1.1427    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6943    2.4961    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3783    3.0627   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2157    4.2169   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116    3.7832    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9017    3.7970    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062    3.3502    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    0.8435    0.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.2686    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -0.0019    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -1.2430    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -0.7301    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558    1.3912   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4441    1.6740   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0397    1.9055    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2643    1.4979   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8335    0.3078    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6988   -0.0137    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751   -1.4791    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3410   -0.6839    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    0.3598   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -1.7558   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1546   -0.7257   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   -1.4951   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155   -0.4498    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.6862   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7897   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.0967    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -2.3807    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -3.3142    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -2.7812    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1783   -2.1906   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1766   -0.6431   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2763   -1.5867    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7466   -2.8371   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9686   -4.8502    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0208   -4.8446   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616   -3.7341   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977   -3.8590   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6180    3.4031   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0148    2.3030   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0287    4.4777   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5325    5.0630   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2632    3.0140    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8825    4.7461    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787    4.2476    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    2.8016    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    1.2970    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.8071    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -2.0861    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -1.1770    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    2.3898   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    0.9951   -2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727    2.1301   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075    2.3965   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
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 37 38  1  0
 32 39  2  0
 21 40  1  0
 40 41  2  0
 13 42  1  0
 42 43  2  0
  7 44  1  0
 44 45  1  0
 45  4  1  0
 43 10  1  0
 41 18  1  0
 39 22  1  0
 30 25  1  0
 38 33  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
 11 57  1  0
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 14 59  1  0
 17 60  1  0
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 38 77  1  0
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 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 44 84  1  0
 45 85  1  0
 45 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PKI-587gedatolisib	ChEMBL
1-(4-((4-(dimethylamino)Piperidin-1-yl)carbonyl)phenyl)-3-(4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl)urea	MeSH
PKI 587	MeSH

Chemical Formula

C₃₂H₄₁N₉O₄

Average Molecular Weight

615.739

Monoisotopic Molecular Weight

615.328150836

IUPAC Name

1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea

Traditional Name

1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea

CAS Registry Number

Not Available

SMILES

CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1

InChI Identifier

InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)

InChI Key

DWZAEMINVBZMHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-Benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

1-benzoylpiperidines

Alternative Parents

Substituents

N-benzoylpiperidine
1-benzoylpiperidine
N-phenylurea
Benzamide
Benzoic acid or derivatives
N-acyl-piperidine
2,4-diamine-s-triazine
Dialkylarylamine
4-aminopiperidine
Amino-1,3,5-triazine
Aminotriazine
Morpholine
1,3,5-triazine
Oxazinane
Piperidine
Triazine
Tertiary carboxylic acid amide
Heteroaromatic compound
Tertiary amine
Urea
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.68	ALOGPS
logP	3.65	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	189.15 m³·mol⁻¹	ChemAxon
Polarizability	67.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	240.855	30932474
DeepCCS	[M-H]-	239.008	30932474
DeepCCS	[M-2H]-	272.247	30932474
DeepCCS	[M+Na]+	246.572	30932474
AllCCS	[M+H]+	241.7	32859911
AllCCS	[M+H-H2O]+	240.9	32859911
AllCCS	[M+NH4]+	242.5	32859911
AllCCS	[M+Na]+	242.7	32859911
AllCCS	[M-H]-	219.4	32859911
AllCCS	[M+Na-2H]-	222.0	32859911
AllCCS	[M+HCOO]-	225.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gedatolisib	CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1	4706.5	Standard polar	33892256
Gedatolisib	CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1	5104.4	Standard non polar	33892256
Gedatolisib	CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1	6122.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gedatolisib,1TMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1	5873.6	Semi standard non polar	33892256
Gedatolisib,1TMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1	4752.2	Standard non polar	33892256
Gedatolisib,1TMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1	7373.7	Standard polar	33892256
Gedatolisib,1TMS,isomer #2	CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1	5863.9	Semi standard non polar	33892256
Gedatolisib,1TMS,isomer #2	CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1	4774.9	Standard non polar	33892256
Gedatolisib,1TMS,isomer #2	CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1	7393.5	Standard polar	33892256
Gedatolisib,2TMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	5676.6	Semi standard non polar	33892256
Gedatolisib,2TMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	4678.5	Standard non polar	33892256
Gedatolisib,2TMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	6916.3	Standard polar	33892256
Gedatolisib,1TBDMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	6088.4	Semi standard non polar	33892256
Gedatolisib,1TBDMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4924.4	Standard non polar	33892256
Gedatolisib,1TBDMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	7343.3	Standard polar	33892256
Gedatolisib,1TBDMS,isomer #2	CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	6079.8	Semi standard non polar	33892256
Gedatolisib,1TBDMS,isomer #2	CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4945.2	Standard non polar	33892256
Gedatolisib,1TBDMS,isomer #2	CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	7362.0	Standard polar	33892256
Gedatolisib,2TBDMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	6020.3	Semi standard non polar	33892256
Gedatolisib,2TBDMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	4961.5	Standard non polar	33892256
Gedatolisib,2TBDMS,isomer #1	CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	6844.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gedatolisib 10V, Positive-QTOF	splash10-014i-0145129000-29cdc4a8455191db7ff2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gedatolisib 20V, Positive-QTOF	splash10-00tg-0179301000-f566ca9e7ec75522358c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gedatolisib 40V, Positive-QTOF	splash10-00dl-3659110000-a335c9e6d60ddd1dbadc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gedatolisib 10V, Negative-QTOF	splash10-03dm-1077019000-f5cfcbf25098d4618583	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gedatolisib 20V, Negative-QTOF	splash10-0007-2297011000-68bf2b1b80879cfc7b9c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gedatolisib 40V, Negative-QTOF	splash10-002g-5692000000-ae1734e904aebe37a532	2017-07-26	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

DB11896

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24644946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gedatolisib

METLIN ID

Not Available

PubChem Compound

Not Available

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 Gedatolisib (HMDB0256629)

MOL for HMDB0256629 (Gedatolisib)

3D MOL for HMDB0256629 (Gedatolisib)

3D SDF for HMDB0256629 (Gedatolisib)

3D-SDF for HMDB0256629 (Gedatolisib)

PDB for HMDB0256629 (Gedatolisib)

3D PDB for HMDB0256629 (Gedatolisib)

SMILES for HMDB0256629 (Gedatolisib)

INCHI for HMDB0256629 (Gedatolisib)

Structure for HMDB0256629 (Gedatolisib)

3D Structure for HMDB0256629 (Gedatolisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra