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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:36:17 UTC

Update Date

2021-09-26 23:08:17 UTC

HMDB ID

HMDB0254344

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Masitinib

Description

Masitinib, also known as AB 1010 or kinavet ca-1, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review a significant number of articles have been published on Masitinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Masitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Masitinib 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


  Mrv1572001271616352D          

 36 40  0  0  0  0            999 V2000
    8.3273    1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0254344
     RDKit          3D
Masitinib
 66 70  0  0  0  0  0  0  0  0999 V2000
    5.6461    3.3544   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1572001271616352D          

 36 40  0  0  0  0            999 V2000
    8.3273    1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1814    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4178   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5370    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0254344

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(N=C3NC(=CS3)C3=CN=CC=C3)=C(C)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)

> <INCHI_KEY>
WJEOLQLKVOPQFV-UHFFFAOYSA-N

> <FORMULA>
C28H30N6OS

> <MOLECULAR_WEIGHT>
498.65

> <EXACT_MASS>
498.220180784

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.01130299267162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.845127450049992

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.008930996111598

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.524480064976702

> <JCHEM_PKA_STRONGEST_BASIC>
8.165746129963559

> <JCHEM_POLAR_SURFACE_AREA>
72.86000000000001

> <JCHEM_REFRACTIVITY>
152.37079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)-3H-1,3-thiazol-2-ylidene]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254344
     RDKit          3D
Masitinib
 66 70  0  0  0  0  0  0  0  0999 V2000
    5.6461    3.3544   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.8675   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    3.5516   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    3.0568   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.8762    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    1.3275    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    2.0113    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    3.1861    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    1.3735    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.9239    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    1.3327    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.1669    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389   -0.4681    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0019   -0.0143    0.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2611   -0.6423    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2229   -0.4199    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8366   -1.3616   -1.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3408   -2.6608   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3982   -1.4708   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858   -0.2523   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.3776    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.2250    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.1969    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.6742    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    0.9109    1.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    0.3302    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -0.4312    0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384   -0.9317   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   -1.7973   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336   -2.3025   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -3.1066   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991   -3.3991   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4312   -2.9061    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257   -2.1187    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855   -0.6255   -2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3577   -1.6038 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    4.4407    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    2.8218    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    3.3358   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    4.4950   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.6512   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    0.3168    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    2.8472   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    1.7598    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -1.5709    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -0.2190    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6521   -0.1747    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582   -1.7238    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2525   -0.6795    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985    0.6075   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2144   -2.5606    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702   -3.2799   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6637   -3.1929   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153   -2.3847   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1492   -1.5424   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -0.4703   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009    0.5954   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -1.2969    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.2253    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.2543    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -0.6180    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -2.0776   -2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8659   -3.4681   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8786   -4.0293   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396   -1.7684    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -0.9427   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  2  0
 35 36  1  0
 24  2  1  0
 36 26  1  0
 22  9  1  0
 34 29  1  0
 20 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 27 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
M  END

HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0      15.544   3.473   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.645  -5.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.139   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.139   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.108   2.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.208  -5.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.050  -3.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.113  -4.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.955  -2.434   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.202   1.142   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.472   8.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.803  -7.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.082  -4.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.335  -7.418   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.613  -4.765   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.360  -0.426   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.806   6.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.771  -6.333   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.718   3.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.639   2.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.676  -5.087   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.487  -2.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.472   5.815   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.829  -0.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.266   0.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.472   4.275   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.392  -1.350   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.702   1.905   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      19.806   8.125   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      11.924  -1.511   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      16.797   0.659   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      17.226   3.370   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       2.177  -5.850   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       5.240  -6.172   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       9.766   0.057   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      19.242   1.905   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2   33                                                            
CONECT    3    4   11                                                       
CONECT    4    3   23                                                       
CONECT    5   10   20                                                       
CONECT    6    8   21                                                       
CONECT    7    9   21                                                       
CONECT    8    6   22                                                       
CONECT    9    7   22                                                       
CONECT   10    5   24                                                       
CONECT   11    3   29                                                       
CONECT   12   14   33                                                       
CONECT   13   15   33                                                       
CONECT   14   12   34                                                       
CONECT   15   13   34                                                       
CONECT   16   24   25                                                       
CONECT   17   23   29                                                       
CONECT   18   21   34                                                       
CONECT   19   26   36                                                       
CONECT   20    1    5   25                                                  
CONECT   21    6    7   18                                                  
CONECT   22    8    9   27                                                  
CONECT   23    4   17   26                                                  
CONECT   24   10   16   30                                                  
CONECT   25   16   20   31                                                  
CONECT   26   19   23   32                                                  
CONECT   27   22   30   35                                                  
CONECT   28   31   32   36                                                  
CONECT   29   11   17                                                       
CONECT   30   24   27                                                       
CONECT   31   25   28                                                       
CONECT   32   26   28                                                       
CONECT   33    2   12   13                                                  
CONECT   34   14   15   18                                                  
CONECT   35   27                                                            
CONECT   36   19   28                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0254344
HETATM    1  C1  UNL     1       5.646   3.354  -0.294  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.259   2.868  -0.079  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.152   3.552  -0.499  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.849   3.057  -0.277  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.625   1.876   0.366  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.362   1.327   0.636  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.841   2.011   0.487  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.920   3.186   0.098  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.149   1.374   0.787  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.337   1.924   0.332  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.548   1.333   0.619  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.632   0.167   1.371  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.939  -0.468   1.674  1.00  0.00           C  
HETATM   14  N2  UNL     1      -7.002  -0.014   0.798  1.00  0.00           N  
HETATM   15  C12 UNL     1      -8.261  -0.642   1.167  1.00  0.00           C  
HETATM   16  C13 UNL     1      -9.223  -0.420   0.024  1.00  0.00           C  
HETATM   17  N3  UNL     1      -8.837  -1.362  -1.036  1.00  0.00           N  
HETATM   18  C14 UNL     1      -9.341  -2.661  -0.614  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.398  -1.471  -1.137  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.686  -0.252  -0.597  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.450  -0.378   1.822  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.217   0.225   1.529  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.788   1.197   0.785  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.052   1.674   0.571  1.00  0.00           C  
HETATM   25  N4  UNL     1       5.164   0.911   1.033  1.00  0.00           N  
HETATM   26  C21 UNL     1       5.874   0.330   0.081  1.00  0.00           C  
HETATM   27  N5  UNL     1       6.951  -0.431   0.243  1.00  0.00           N  
HETATM   28  C22 UNL     1       7.538  -0.932  -0.820  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.750  -1.797  -0.758  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.334  -2.303  -1.881  1.00  0.00           C  
HETATM   31  C25 UNL     1      10.462  -3.107  -1.791  1.00  0.00           C  
HETATM   32  C26 UNL     1      10.999  -3.399  -0.575  1.00  0.00           C  
HETATM   33  N6  UNL     1      10.431  -2.906   0.536  1.00  0.00           N  
HETATM   34  C27 UNL     1       9.326  -2.119   0.448  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.986  -0.625  -2.039  1.00  0.00           C  
HETATM   36  S1  UNL     1       5.661   0.358  -1.604  1.00  0.00           S  
HETATM   37  H1  UNL     1       5.739   4.441   0.003  1.00  0.00           H  
HETATM   38  H2  UNL     1       6.382   2.822   0.315  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.916   3.336  -1.381  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.263   4.495  -1.015  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.015   3.651  -0.649  1.00  0.00           H  
HETATM   42  H6  UNL     1       0.325   0.317   0.972  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.295   2.847  -0.266  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.485   1.760   0.267  1.00  0.00           H  
HETATM   45  H9  UNL     1      -5.892  -1.571   1.615  1.00  0.00           H  
HETATM   46  H10 UNL     1      -6.252  -0.219   2.714  1.00  0.00           H  
HETATM   47  H11 UNL     1      -8.652  -0.175   2.095  1.00  0.00           H  
HETATM   48  H12 UNL     1      -8.058  -1.724   1.279  1.00  0.00           H  
HETATM   49  H13 UNL     1     -10.253  -0.680   0.307  1.00  0.00           H  
HETATM   50  H14 UNL     1      -9.098   0.607  -0.356  1.00  0.00           H  
HETATM   51  H15 UNL     1     -10.214  -2.561   0.064  1.00  0.00           H  
HETATM   52  H16 UNL     1      -8.570  -3.280  -0.129  1.00  0.00           H  
HETATM   53  H17 UNL     1      -9.664  -3.193  -1.536  1.00  0.00           H  
HETATM   54  H18 UNL     1      -7.015  -2.385  -0.654  1.00  0.00           H  
HETATM   55  H19 UNL     1      -7.149  -1.542  -2.216  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.602  -0.470  -0.664  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.901   0.595  -1.262  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.486  -1.297   2.417  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.329  -0.225   1.900  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.604   0.254   1.299  1.00  0.00           H  
HETATM   61  H25 UNL     1       7.315  -0.618   1.247  1.00  0.00           H  
HETATM   62  H26 UNL     1       8.918  -2.078  -2.845  1.00  0.00           H  
HETATM   63  H27 UNL     1      10.866  -3.468  -2.729  1.00  0.00           H  
HETATM   64  H28 UNL     1      11.879  -4.029  -0.549  1.00  0.00           H  
HETATM   65  H29 UNL     1       8.940  -1.768   1.399  1.00  0.00           H  
HETATM   66  H30 UNL     1       7.323  -0.943  -3.047  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   24
CONECT    3    4   40
CONECT    4    5    5   41
CONECT    5    6   23
CONECT    6    7   42
CONECT    7    8    8    9
CONECT    9   10   10   22
CONECT   10   11   43
CONECT   11   12   12   44
CONECT   12   13   21
CONECT   13   14   45   46
CONECT   14   15   20
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   19
CONECT   18   51   52   53
CONECT   19   20   54   55
CONECT   20   56   57
CONECT   21   22   22   58
CONECT   22   59
CONECT   23   24   24   60
CONECT   24   25
CONECT   25   26   26
CONECT   26   27   36
CONECT   27   28   61
CONECT   28   29   35   35
CONECT   29   30   30   34
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   33   64
CONECT   33   34   34
CONECT   34   65
CONECT   35   36   66
END

HMDB0254344
     RDKit          3D
Masitinib
 66 70  0  0  0  0  0  0  0  0999 V2000
    5.6461    3.3544   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.8675   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    3.5516   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    3.0568   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.8762    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    1.3275    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    2.0113    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    3.1861    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    1.3735    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.9239    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    1.3327    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.1669    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389   -0.4681    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0019   -0.0143    0.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2611   -0.6423    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2229   -0.4199    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8366   -1.3616   -1.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3408   -2.6608   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3982   -1.4708   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858   -0.2523   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.3776    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.2250    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.1969    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.6742    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    0.9109    1.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    0.3302    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -0.4312    0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384   -0.9317   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   -1.7973   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336   -2.3025   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -3.1066   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991   -3.3991   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4312   -2.9061    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257   -2.1187    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855   -0.6255   -2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3577   -1.6038 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    4.4407    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    2.8218    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    3.3358   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    4.4950   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.6512   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    0.3168    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    2.8472   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    1.7598    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -1.5709    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -0.2190    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6521   -0.1747    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582   -1.7238    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2525   -0.6795    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985    0.6075   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2144   -2.5606    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702   -3.2799   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6637   -3.1929   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153   -2.3847   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1492   -1.5424   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -0.4703   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009    0.5954   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -1.2969    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.2253    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.2543    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -0.6180    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -2.0776   -2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8659   -3.4681   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8786   -4.0293   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396   -1.7684    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -0.9427   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  2  0
 35 36  1  0
 24  2  1  0
 36 26  1  0
 22  9  1  0
 34 29  1  0
 20 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 27 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AB 1010	ChEBI
AB-1010	ChEBI
AB1010	ChEBI
4-((4-Methylpiperazin-1-yl)methyl)-N-(4-methyl-3-((4-(pyridin-3-yl)-1,3-thiazol-2-yl)amino)phenyl)benzamide	MeSH
Kinavet ca-1	MeSH
Masatinib	MeSH
Masitinib mesylate	MeSH
Masivet	MeSH
Masitinib	MeSH

Chemical Formula

C₂₈H₃₀N₆OS

Average Molecular Weight

498.65

Monoisotopic Molecular Weight

498.220180784

IUPAC Name

N-(4-methyl-3-{[4-(pyridin-3-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Traditional Name

N-(4-methyl-3-{[4-(pyridin-3-yl)-3H-1,3-thiazol-2-ylidene]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

CAS Registry Number

Not Available

SMILES

CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(N=C3NC(=CS3)C3=CN=CC=C3)=C(C)C=C2)CC1

InChI Identifier

InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)

InChI Key

WJEOLQLKVOPQFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Diaminotoluene
Benzamide
Benzoic acid or derivatives
Phenylmethylamine
Aniline or substituted anilines
Benzylamine
Benzoyl
2,4-disubstituted 1,3-thiazole
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
Toluene
Piperazine
1,4-diazinane
Pyridine
1,3-thiazol-2-amine
Azole
Thiazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Secondary amine
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3-thiazole (CHEBI:63450 )
benzamides (CHEBI:63450 )
pyridines (CHEBI:63450 )
N-alkylpiperazine (CHEBI:63450 )

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	3.64	ALOGPS
logP	3.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.37 m³·mol⁻¹	ChemAxon
Polarizability	56.01 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.139	30932474
DeepCCS	[M-H]-	208.743	30932474
DeepCCS	[M-2H]-	241.626	30932474
DeepCCS	[M+Na]+	217.051	30932474
AllCCS	[M+H]+	223.3	32859911
AllCCS	[M+H-H2O]+	221.5	32859911
AllCCS	[M+NH4]+	224.9	32859911
AllCCS	[M+Na]+	225.3	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	208.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Masitinib	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(N=C3NC(=CS3)C3=CN=CC=C3)=C(C)C=C2)CC1	5408.2	Standard polar	33892256
Masitinib	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(N=C3NC(=CS3)C3=CN=CC=C3)=C(C)C=C2)CC1	4415.0	Standard non polar	33892256
Masitinib	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(N=C3NC(=CS3)C3=CN=CC=C3)=C(C)C=C2)CC1	5137.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Masitinib,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N=C1[NH]C(C2=CC=CN=C2)=CS1	4495.3	Semi standard non polar	33892256
Masitinib,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N=C1[NH]C(C2=CC=CN=C2)=CS1	2868.8	Standard non polar	33892256
Masitinib,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N=C1[NH]C(C2=CC=CN=C2)=CS1	5683.1	Standard polar	33892256
Masitinib,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C	4677.9	Semi standard non polar	33892256
Masitinib,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C	3179.2	Standard non polar	33892256
Masitinib,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C	5783.5	Standard polar	33892256
Masitinib,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C	4378.2	Semi standard non polar	33892256
Masitinib,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C	2991.9	Standard non polar	33892256
Masitinib,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C	5468.5	Standard polar	33892256
Masitinib,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N=C1[NH]C(C2=CC=CN=C2)=CS1	4632.9	Semi standard non polar	33892256
Masitinib,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N=C1[NH]C(C2=CC=CN=C2)=CS1	3112.8	Standard non polar	33892256
Masitinib,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N=C1[NH]C(C2=CC=CN=C2)=CS1	5723.3	Standard polar	33892256
Masitinib,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C(C)(C)C	4810.3	Semi standard non polar	33892256
Masitinib,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C(C)(C)C	3448.8	Standard non polar	33892256
Masitinib,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C(C)(C)C	5802.6	Standard polar	33892256
Masitinib,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C(C)(C)C	4679.8	Semi standard non polar	33892256
Masitinib,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C(C)(C)C	3546.6	Standard non polar	33892256
Masitinib,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N=C1SC=C(C2=CC=CN=C2)N1[Si](C)(C)C(C)(C)C	5506.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Masitinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r2-8963300000-2d593c28d5db8989cb5a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Masitinib 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Masitinib LC-ESI-qTof , Positive-QTOF	splash10-0002-0236920000-165320b13f69ca2a3a29	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Masitinib , positive-QTOF	splash10-0udi-1291000000-f2e2f823b1870c00bb6d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Masitinib , positive-QTOF	splash10-0002-0236920000-165320b13f69ca2a3a29	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 10V, Positive-QTOF	splash10-0002-0144900000-9c6dbca381a41aae5bf8	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 20V, Positive-QTOF	splash10-014j-0589300000-19a7a8c539240afd7b79	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 40V, Positive-QTOF	splash10-014r-3920000000-6f3dbd39f4906a162402	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 10V, Negative-QTOF	splash10-0002-2401900000-ab941bcb0b26ca88ff2c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 20V, Negative-QTOF	splash10-000b-6826900000-b4896718b46f09d23036	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 40V, Negative-QTOF	splash10-0gzc-8900000000-ce88d8a1c827d1451021	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 10V, Positive-QTOF	splash10-0002-0001900000-101222712422fd743884	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 20V, Positive-QTOF	splash10-0002-0319200000-ece5f888ca4a96242c76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 40V, Positive-QTOF	splash10-01b9-3913300000-db838cfd1ed69e4ec4be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 10V, Negative-QTOF	splash10-0002-0001900000-394dbea5938dd91d535b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 20V, Negative-QTOF	splash10-0002-0216900000-5eee9c5baf9c6b2f4045	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Masitinib 40V, Negative-QTOF	splash10-001l-1323900000-0e4400a5ea70ea7a10c4	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

DB11526

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8250179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Masitinib

METLIN ID

Not Available

PubChem Compound

10074640

PDB ID

Not Available

ChEBI ID

63450

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 Masitinib (HMDB0254344)

MOL for HMDB0254344 (Masitinib)

3D MOL for HMDB0254344 (Masitinib)

3D SDF for HMDB0254344 (Masitinib)

3D-SDF for HMDB0254344 (Masitinib)

PDB for HMDB0254344 (Masitinib)

3D PDB for HMDB0254344 (Masitinib)

SMILES for HMDB0254344 (Masitinib)

INCHI for HMDB0254344 (Masitinib)

Structure for HMDB0254344 (Masitinib)

3D Structure for HMDB0254344 (Masitinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra