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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:24:36 UTC

Update Date

2021-09-26 23:15:50 UTC

HMDB ID

HMDB0258709

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tandutinib

Description

Tandutinib, also known as CT 53518 or MLN 518, belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review a significant number of articles have been published on Tandutinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tandutinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tandutinib 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


  Mrv0541 02231218122D          

 41 45  0  0  0  0            999 V2000
    4.5080    3.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3795    0.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603   -1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3889    3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0258709
     RDKit          3D
Tandutinib
 83 87  0  0  0  0  0  0  0  0999 V2000
   -1.5766   -2.5739    3.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.9078    2.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 83  1  0
M  END


  Mrv0541 02231218122D          

 41 45  0  0  0  0            999 V2000
    4.5080    3.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3889    3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6515    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606   -3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317   -3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511   -4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4512   -5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  2  0  0  0  0
  3 30  1  0  0  0  0
  3 35  1  0  0  0  0
  4 38  1  0  0  0  0
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  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
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  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 28  2  0  0  0  0
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 27 29  1  0  0  0  0
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 28 30  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258709

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)

> <INCHI_KEY>
UXXQOJXBIDBUAC-UHFFFAOYSA-N

> <FORMULA>
C31H42N6O4

> <MOLECULAR_WEIGHT>
562.703

> <EXACT_MASS>
562.326753862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.11199338850541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}-N-[4-(propan-2-yloxy)phenyl]piperazine-1-carboxamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.338616396666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.009981531372446

> <JCHEM_PKA_STRONGEST_BASIC>
9.026267268127771

> <JCHEM_POLAR_SURFACE_AREA>
92.29

> <JCHEM_REFRACTIVITY>
162.57919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tandutinib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258709
     RDKit          3D
Tandutinib
 83 87  0  0  0  0  0  0  0  0999 V2000
   -1.5766   -2.5739    3.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.9078    2.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -0.9870    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -0.7110    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    0.2024    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.5117   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.0718   -0.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    0.0924    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    0.4791    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777    0.0837   -0.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.0250   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1528   -1.2386   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5773    1.3293   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1264    0.5824   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377    1.7917   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4482   -0.2227   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6561   -1.0299   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    2.7783   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.0601    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9398   -0.7164    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2877   -1.8023    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -0.2885    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244   -0.6826    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5496    0.9095    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7572   -0.5844   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3116    0.9311   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9822    0.0550   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0296   -1.0109    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 83  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415   5.817   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.379  -4.231   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.415   2.737   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.975 -10.422   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       5.748  10.437   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      13.775   1.143   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      13.739  -1.937   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      15.188   3.475   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      15.046  -4.262   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      13.793   5.870   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.748  11.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   9.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  12.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080  10.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  11.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   9.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   8.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.432   0.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.100   0.358   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.414  -1.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.082  -1.182   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415   7.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.793   2.683   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.416   3.507   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.721  -3.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.416   5.047   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.748   5.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.082   2.737   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.082   5.817   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.748   3.507   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.188   5.079   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.028  -5.802   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.353  -6.587   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.686  -6.556   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.081   3.507   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.335  -8.127   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.668  -8.096   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.993  -8.882   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.300 -11.207   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.282 -12.747   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.642 -10.452   0.000  0.00  0.00           C+0
CONECT    1   22   27                                                       
CONECT    2   25                                                            
CONECT    3   30   35                                                       
CONECT    4   38   39                                                       
CONECT    5   11   12   16                                                  
CONECT    6   18   19   23                                                  
CONECT    7   20   21   25                                                  
CONECT    8   23   31                                                       
CONECT    9   25   32                                                       
CONECT   10   26   31                                                       
CONECT   11    5   13                                                       
CONECT   12    5   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   15                                                       
CONECT   15   13   14                                                       
CONECT   16    5   17                                                       
CONECT   17   16   22                                                       
CONECT   18    6   20                                                       
CONECT   19    6   21                                                       
CONECT   20    7   18                                                       
CONECT   21    7   19                                                       
CONECT   22    1   17                                                       
CONECT   23    6    8   24                                                  
CONECT   24   23   26   28                                                  
CONECT   25    2    7    9                                                  
CONECT   26   10   24   29                                                  
CONECT   27    1   29   30                                                  
CONECT   28   24   30                                                       
CONECT   29   26   27                                                       
CONECT   30    3   27   28                                                  
CONECT   31    8   10                                                       
CONECT   32    9   33   34                                                  
CONECT   33   32   36                                                       
CONECT   34   32   37                                                       
CONECT   35    3                                                            
CONECT   36   33   38                                                       
CONECT   37   34   38                                                       
CONECT   38    4   36   37                                                  
CONECT   39    4   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0258709
HETATM    1  C1  UNL     1      -1.577  -2.574   3.172  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.752  -1.908   2.819  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.767  -0.987   1.785  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.619  -0.711   1.084  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.670   0.202   0.068  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.530   0.512  -0.673  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.737  -0.072  -0.424  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.534   0.092   0.759  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.971   0.479   0.483  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.478   0.084  -0.802  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.882  -0.025  -0.991  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.260  -0.411  -2.118  1.00  0.00           O  
HETATM   13  N3  UNL     1       5.796   0.279   0.013  1.00  0.00           N  
HETATM   14  C9  UNL     1       7.205   0.210  -0.037  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.949   0.423   1.133  1.00  0.00           C  
HETATM   16  C11 UNL     1       9.322   0.372   1.157  1.00  0.00           C  
HETATM   17  C12 UNL     1      10.024   0.099  -0.024  1.00  0.00           C  
HETATM   18  O3  UNL     1      11.394   0.049   0.009  1.00  0.00           O  
HETATM   19  C13 UNL     1      12.277  -0.193  -1.027  1.00  0.00           C  
HETATM   20  C14 UNL     1      13.077  -1.474  -0.788  1.00  0.00           C  
HETATM   21  C15 UNL     1      13.263   0.953  -1.178  1.00  0.00           C  
HETATM   22  C16 UNL     1       9.322  -0.113  -1.183  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.920  -0.051  -1.156  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.562  -0.179  -1.905  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.331  -0.923  -1.448  1.00  0.00           C  
HETATM   26  N4  UNL     1      -0.693   1.431  -1.662  1.00  0.00           N  
HETATM   27  C20 UNL     1      -1.835   2.045  -1.970  1.00  0.00           C  
HETATM   28  N5  UNL     1      -2.935   1.754  -1.262  1.00  0.00           N  
HETATM   29  C21 UNL     1      -2.856   0.856  -0.269  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.992   0.539   0.475  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.996  -0.366   1.499  1.00  0.00           C  
HETATM   32  O4  UNL     1      -5.093  -0.687   2.229  1.00  0.00           O  
HETATM   33  C24 UNL     1      -6.402  -0.316   2.200  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.194  -0.681   0.967  1.00  0.00           C  
HETATM   35  C26 UNL     1      -8.608  -0.173   1.158  1.00  0.00           C  
HETATM   36  N6  UNL     1      -9.428  -0.487   0.030  1.00  0.00           N  
HETATM   37  C27 UNL     1      -9.111   0.193  -1.181  1.00  0.00           C  
HETATM   38  C28 UNL     1     -10.317   0.841  -1.829  1.00  0.00           C  
HETATM   39  C29 UNL     1     -11.080   1.698  -0.836  1.00  0.00           C  
HETATM   40  C30 UNL     1     -11.376   0.915   0.420  1.00  0.00           C  
HETATM   41  C31 UNL     1     -10.822  -0.498   0.333  1.00  0.00           C  
HETATM   42  H1  UNL     1      -1.674  -3.084   4.170  1.00  0.00           H  
HETATM   43  H2  UNL     1      -1.301  -3.326   2.390  1.00  0.00           H  
HETATM   44  H3  UNL     1      -0.739  -1.824   3.235  1.00  0.00           H  
HETATM   45  H4  UNL     1      -0.675  -1.191   1.297  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.618  -0.880   1.338  1.00  0.00           H  
HETATM   47  H6  UNL     1       1.119   0.892   1.419  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.634  -0.051   1.240  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.144   1.555   0.700  1.00  0.00           H  
HETATM   50  H9  UNL     1       5.369   0.624   0.934  1.00  0.00           H  
HETATM   51  H10 UNL     1       7.393   0.633   2.039  1.00  0.00           H  
HETATM   52  H11 UNL     1       9.819   0.547   2.097  1.00  0.00           H  
HETATM   53  H12 UNL     1      11.765  -0.306  -1.994  1.00  0.00           H  
HETATM   54  H13 UNL     1      12.776  -1.947   0.186  1.00  0.00           H  
HETATM   55  H14 UNL     1      12.856  -2.228  -1.588  1.00  0.00           H  
HETATM   56  H15 UNL     1      14.153  -1.239  -0.705  1.00  0.00           H  
HETATM   57  H16 UNL     1      13.577   1.329  -0.161  1.00  0.00           H  
HETATM   58  H17 UNL     1      14.126   0.582  -1.731  1.00  0.00           H  
HETATM   59  H18 UNL     1      12.738   1.792  -1.663  1.00  0.00           H  
HETATM   60  H19 UNL     1       9.779  -0.328  -2.128  1.00  0.00           H  
HETATM   61  H20 UNL     1       7.448  -0.223  -2.096  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.076  -0.642  -2.763  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.216   0.834  -2.247  1.00  0.00           H  
HETATM   64  H23 UNL     1       1.617  -1.914  -1.007  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.656  -1.030  -2.300  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.869   2.778  -2.790  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.893   1.060   0.220  1.00  0.00           H  
HETATM   68  H27 UNL     1      -6.940  -0.716   3.121  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.443   0.801   2.375  1.00  0.00           H  
HETATM   70  H29 UNL     1      -7.288  -1.802   0.959  1.00  0.00           H  
HETATM   71  H30 UNL     1      -6.721  -0.288   0.081  1.00  0.00           H  
HETATM   72  H31 UNL     1      -9.024  -0.683   2.048  1.00  0.00           H  
HETATM   73  H32 UNL     1      -8.550   0.909   1.399  1.00  0.00           H  
HETATM   74  H33 UNL     1      -8.757  -0.584  -1.918  1.00  0.00           H  
HETATM   75  H34 UNL     1      -8.312   0.931  -1.117  1.00  0.00           H  
HETATM   76  H35 UNL     1     -10.004   1.500  -2.658  1.00  0.00           H  
HETATM   77  H36 UNL     1     -10.982   0.055  -2.216  1.00  0.00           H  
HETATM   78  H37 UNL     1     -10.563   2.663  -0.638  1.00  0.00           H  
HETATM   79  H38 UNL     1     -12.052   1.950  -1.303  1.00  0.00           H  
HETATM   80  H39 UNL     1     -12.463   0.824   0.629  1.00  0.00           H  
HETATM   81  H40 UNL     1     -10.885   1.397   1.294  1.00  0.00           H  
HETATM   82  H41 UNL     1     -11.369  -1.055  -0.458  1.00  0.00           H  
HETATM   83  H42 UNL     1     -11.030  -1.011   1.279  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   45
CONECT    5    6    6   29
CONECT    6    7   26
CONECT    7    8   25
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   24
CONECT   11   12   12   13
CONECT   13   14   50
CONECT   14   15   15   23
CONECT   15   16   51
CONECT   16   17   17   52
CONECT   17   18   22
CONECT   18   19
CONECT   19   20   21   53
CONECT   20   54   55   56
CONECT   21   57   58   59
CONECT   22   23   23   60
CONECT   23   61
CONECT   24   25   62   63
CONECT   25   64   65
CONECT   26   27   27
CONECT   27   28   66
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   31   67
CONECT   31   32
CONECT   32   33
CONECT   33   34   68   69
CONECT   34   35   70   71
CONECT   35   36   72   73
CONECT   36   37   41
CONECT   37   38   74   75
CONECT   38   39   76   77
CONECT   39   40   78   79
CONECT   40   41   80   81
CONECT   41   82   83
END

HMDB0258709
     RDKit          3D
Tandutinib
 83 87  0  0  0  0  0  0  0  0999 V2000
   -1.5766   -2.5739    3.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.9078    2.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -0.9870    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -0.7110    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    0.2024    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.5117   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.0718   -0.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    0.0924    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    0.4791    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777    0.0837   -0.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.0250   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -0.4111   -2.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    0.2792    0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049    0.2101   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    0.4229    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    0.3724    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    0.0988   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3945    0.0489    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2766   -0.1935   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0768   -1.4740   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2630    0.9531   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220   -0.1134   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -0.0510   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.1793   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -0.9232   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    1.4307   -1.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    2.0455   -1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.7537   -1.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.8563   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    0.5391    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -0.3660    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.6867    2.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -0.3156    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1942   -0.6815    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6077   -0.1728    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4281   -0.4871    0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1113    0.1931   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3166    0.8412   -1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0797    1.6976   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3761    0.9153    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8221   -0.4976    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -3.0845    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -3.3261    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -1.8245    3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.1908    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.8796    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    0.8921    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -0.0508    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.5549    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    0.6239    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.6332    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    0.5466    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7649   -0.3055   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7764   -1.9474    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8557   -2.2275   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1528   -1.2386   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5773    1.3293   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1264    0.5824   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377    1.7917   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7790   -0.3276   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -0.2227   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.6419   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.8340   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -1.9142   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -1.0299   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    2.7783   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.0601    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9398   -0.7164    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432    0.8011    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877   -1.8023    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -0.2885    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244   -0.6826    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5496    0.9095    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7572   -0.5844   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3116    0.9311   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0043    1.5000   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9822    0.0550   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5634    2.6626   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0523    1.9504   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4626    0.8245    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8849    1.3972    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3694   -1.0547   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0296   -1.0109    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4-(6-Methoxy-7-(3-piperidylpropoxy)quinazolin-4-yl)piperazinyl)-N-(4-(methylethoxy)phenyl)carboxamide	ChEBI
CT 53518	ChEBI
CT-53518	ChEBI
CT53518	ChEBI
MLN 518	ChEBI
MLN-518	ChEBI
MLN518	ChEBI
Tandutinibum	ChEBI
4-(6-Methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl)piperazine-1-carboxylic acid (4-isopropoxyphenyl)amide	MeSH

Chemical Formula

C₃₁H₄₂N₆O₄

Average Molecular Weight

562.703

Monoisotopic Molecular Weight

562.326753862

IUPAC Name

4-{6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}-N-[4-(propan-2-yloxy)phenyl]piperazine-1-carboxamide

Traditional Name

tandutinib

CAS Registry Number

Not Available

SMILES

COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1

InChI Identifier

InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)

InChI Key

UXXQOJXBIDBUAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Quinazolinamine
N-phenylurea
Diazanaphthalene
Quinazoline
Piperazine-1-carboxamide
Phenoxy compound
Anisole
Dialkylarylamine
Phenol ether
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Imidolactam
Benzenoid
Piperidine
Pyrimidine
Heteroaromatic compound
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Urea
Azacycle
Ether
Amine
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	4.52	ALOGPS
logP	4.34	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.58 m³·mol⁻¹	ChemAxon
Polarizability	64.11 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.134	30932474
DeepCCS	[M-H]-	230.738	30932474
DeepCCS	[M-2H]-	263.622	30932474
DeepCCS	[M+Na]+	239.046	30932474
AllCCS	[M+H]+	233.3	32859911
AllCCS	[M+H-H2O]+	232.2	32859911
AllCCS	[M+NH4]+	234.3	32859911
AllCCS	[M+Na]+	234.6	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	214.9	32859911
AllCCS	[M+HCOO]-	217.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tandutinib	COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1	4839.0	Standard polar	33892256
Tandutinib	COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1	3891.5	Standard non polar	33892256
Tandutinib	COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1	5151.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tandutinib,1TMS,isomer #1	COC1=CC2=C(N3CCN(C(=O)N(C4=CC=C(OC(C)C)C=C4)[Si](C)(C)C)CC3)N=CN=C2C=C1OCCCN1CCCCC1	4597.0	Semi standard non polar	33892256
Tandutinib,1TMS,isomer #1	COC1=CC2=C(N3CCN(C(=O)N(C4=CC=C(OC(C)C)C=C4)[Si](C)(C)C)CC3)N=CN=C2C=C1OCCCN1CCCCC1	3977.6	Standard non polar	33892256
Tandutinib,1TMS,isomer #1	COC1=CC2=C(N3CCN(C(=O)N(C4=CC=C(OC(C)C)C=C4)[Si](C)(C)C)CC3)N=CN=C2C=C1OCCCN1CCCCC1	6333.4	Standard polar	33892256
Tandutinib,1TBDMS,isomer #1	COC1=CC2=C(N3CCN(C(=O)N(C4=CC=C(OC(C)C)C=C4)[Si](C)(C)C(C)(C)C)CC3)N=CN=C2C=C1OCCCN1CCCCC1	4766.1	Semi standard non polar	33892256
Tandutinib,1TBDMS,isomer #1	COC1=CC2=C(N3CCN(C(=O)N(C4=CC=C(OC(C)C)C=C4)[Si](C)(C)C(C)(C)C)CC3)N=CN=C2C=C1OCCCN1CCCCC1	4097.0	Standard non polar	33892256
Tandutinib,1TBDMS,isomer #1	COC1=CC2=C(N3CCN(C(=O)N(C4=CC=C(OC(C)C)C=C4)[Si](C)(C)C(C)(C)C)CC3)N=CN=C2C=C1OCCCN1CCCCC1	6308.3	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 - Tandutinib 10V, Positive-QTOF	splash10-03di-0202390000-6dfff2db57312f0c8fa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tandutinib 20V, Positive-QTOF	splash10-002k-9516330000-85cc72788befe845acff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tandutinib 40V, Positive-QTOF	splash10-0fc3-9866000000-e5bf245e71e62492195c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tandutinib 10V, Negative-QTOF	splash10-03di-1313490000-e9a917b16090c86ae226	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tandutinib 20V, Negative-QTOF	splash10-01qi-6835950000-b6ca0e64280a8b5d263d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tandutinib 40V, Negative-QTOF	splash10-0pc3-5369100000-d2cead28342ddbaae843	2016-08-03	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

DB05465

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2302085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90237

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 Tandutinib (HMDB0258709)

MOL for HMDB0258709 (Tandutinib)

3D MOL for HMDB0258709 (Tandutinib)

3D SDF for HMDB0258709 (Tandutinib)

3D-SDF for HMDB0258709 (Tandutinib)

PDB for HMDB0258709 (Tandutinib)

3D PDB for HMDB0258709 (Tandutinib)

SMILES for HMDB0258709 (Tandutinib)

INCHI for HMDB0258709 (Tandutinib)

Structure for HMDB0258709 (Tandutinib)

3D Structure for HMDB0258709 (Tandutinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra