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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-10-29 03:19:51 UTC

Update Date

2019-07-23 14:38:48 UTC

HMDB ID

HMDB0240205

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bosutinib

Description

Bosutinib, also known as SKI 606, belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. In humans, bosutinib is involved in the bosutinib inhibition of bcr-abl pathway. Bosutinib is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Bosutinib.

Structure

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

       
  Mrv1652311101717532D          

 36 39  0  0  0  0            999 V2000
    5.8656  -12.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656  -13.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801  -14.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945  -13.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945  -12.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0090  -14.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0240205
     RDKit          3D
Bosutinib
 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END

       
  Mrv1652311101717532D          

 36 39  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0240205

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

> <INCHI_KEY>
UBPYILGKFZZVDX-UHFFFAOYSA-N

> <FORMULA>
C26H29Cl2N5O3

> <MOLECULAR_WEIGHT>
530.446

> <EXACT_MASS>
529.164745233

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
56.02075629535723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.087721830999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.47738759107435

> <JCHEM_PKA_STRONGEST_BASIC>
8.028862312386158

> <JCHEM_POLAR_SURFACE_AREA>
82.88000000000002

> <JCHEM_REFRACTIVITY>
142.12089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bosutinib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240205
     RDKit          3D
Bosutinib
 65 68  0  0  0  0  0  0  0  0999 V2000
    5.6109    2.0300    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    1.0564    2.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286    0.1730    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.2668    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -0.5726   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -0.4657   -1.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    0.4258   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.6985   -2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    2.1800   -2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    2.5738   -3.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    2.4423   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    1.9375   -1.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.6981   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.1739   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.1076   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -1.6640    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.9109    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -1.7277    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -1.1390    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -0.6913    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322   -0.4209    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    0.9864    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    1.9917    1.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171    3.2020    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    1.6726    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    0.5560   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.8939   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -3.1987    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -3.9473    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -1.3522   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.0772   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -1.5245   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584   -2.6169   -2.4103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -1.6592   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6031   -0.8084    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792   -0.9242    2.1477 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    1.5718    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    2.6598    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    2.6242    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    1.0385    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.1215   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4457   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.7673   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.7930   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.0174    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -1.9976    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -2.7407    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -0.3626    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -1.9505    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0317   -0.8141    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237   -1.0252    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    1.2414   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1848    1.0943    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9212    3.1623    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701    3.1859   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029    4.0951    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114    2.5354    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    1.4850    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    0.8475   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.4959   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -4.0786   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -4.9553    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -3.3810    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -1.9762   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -2.4338   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
  5 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 31  7  1  0
 31 13  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
 11 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 34 65  1  0
M  END

HEADER    PROTEIN                                 10-NOV-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-NOV-17         0                                  
HETATM    1  C   UNK     0      10.949 -23.836   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.949 -25.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.283 -26.146   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.616 -25.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.616 -23.836   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.283 -23.066   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.950 -26.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.284 -25.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.284 -23.836   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.950 -23.066   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.283 -27.686   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      17.620 -23.066   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.956 -23.837   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.617 -28.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.617 -29.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.951 -30.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.284 -29.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.284 -28.456   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.951 -27.686   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      17.621 -30.767   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      20.268 -23.081   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.602 -23.852   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      22.901 -23.102   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      24.216 -23.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.551 -23.093   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      25.551 -21.552   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      24.236 -20.791   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.901 -21.561   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.606 -26.178   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.947 -25.404   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      12.296 -30.758   0.000  0.00  0.00          Cl+0
HETATM   32  O   UNK     0      17.624 -27.682   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.977 -28.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.574 -26.169   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.232 -26.944   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      26.908 -20.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    5                                                       
CONECT   11    3   14                                                       
CONECT   12    9   13                                                       
CONECT   13   12   21                                                       
CONECT   14   11   15   19                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    8   30                                                       
CONECT   30   29                                                            
CONECT   31   15                                                            
CONECT   32   18   33                                                       
CONECT   33   32                                                            
CONECT   34    2   35                                                       
CONECT   35   34                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0240205
HETATM    1  C1  UNL     1       5.611   2.030   2.243  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.627   1.056   2.152  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.629   0.173   1.098  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.619   0.267   0.151  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.537  -0.573  -0.939  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.526  -0.466  -1.885  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.431   0.426  -1.879  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.450   1.699  -2.405  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.658   2.180  -2.984  1.00  0.00           C  
HETATM   10  N2  UNL     1       5.638   2.574  -3.430  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.291   2.442  -2.346  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.152   1.938  -1.783  1.00  0.00           N  
HETATM   13  C9  UNL     1       1.114   0.698  -1.265  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.046   0.174  -0.693  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.063  -1.108  -0.169  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.191  -1.664   0.405  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.430  -0.911   0.472  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.485  -1.728   1.142  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.810  -1.139   1.361  1.00  0.00           C  
HETATM   20  N4  UNL     1      -5.598  -0.691   0.273  1.00  0.00           N  
HETATM   21  C15 UNL     1      -6.932  -0.421   0.830  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.374   0.986   0.770  1.00  0.00           C  
HETATM   23  N5  UNL     1      -6.410   1.992   1.097  1.00  0.00           N  
HETATM   24  C17 UNL     1      -6.817   3.202   0.373  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.065   1.673   0.654  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.205   0.556  -0.344  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.070  -1.894  -0.201  1.00  0.00           C  
HETATM   28  O3  UNL     1       1.056  -3.199   0.333  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.274  -3.947   0.259  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.198  -1.352  -0.771  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.252  -0.077  -1.305  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.518  -1.524  -1.047  1.00  0.00           C  
HETATM   33 CL1  UNL     1       6.458  -2.617  -2.410  1.00  0.00          CL  
HETATM   34  C25 UNL     1       7.542  -1.659  -0.133  1.00  0.00           C  
HETATM   35  C26 UNL     1       7.603  -0.808   0.948  1.00  0.00           C  
HETATM   36 CL2  UNL     1       8.879  -0.924   2.148  1.00  0.00          CL  
HETATM   37  H1  UNL     1       4.603   1.572   2.334  1.00  0.00           H  
HETATM   38  H2  UNL     1       5.789   2.660   3.139  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.664   2.624   1.298  1.00  0.00           H  
HETATM   40  H4  UNL     1       4.851   1.038   0.265  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.552  -1.122  -2.727  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.269   3.446  -2.747  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.931   0.767  -0.662  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.681  -0.793  -0.613  1.00  0.00           H  
HETATM   45  H9  UNL     1      -2.193   0.017   0.989  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.041  -1.998   2.160  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.563  -2.741   0.652  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.766  -0.363   2.194  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.439  -1.951   1.871  1.00  0.00           H  
HETATM   50  H14 UNL     1      -7.032  -0.814   1.855  1.00  0.00           H  
HETATM   51  H15 UNL     1      -7.624  -1.025   0.186  1.00  0.00           H  
HETATM   52  H16 UNL     1      -7.941   1.241  -0.167  1.00  0.00           H  
HETATM   53  H17 UNL     1      -8.185   1.094   1.564  1.00  0.00           H  
HETATM   54  H18 UNL     1      -7.921   3.162   0.180  1.00  0.00           H  
HETATM   55  H19 UNL     1      -6.270   3.186  -0.592  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.503   4.095   0.917  1.00  0.00           H  
HETATM   57  H21 UNL     1      -4.611   2.535   0.091  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.399   1.485   1.492  1.00  0.00           H  
HETATM   59  H23 UNL     1      -6.133   0.848  -0.956  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.425   0.496  -1.102  1.00  0.00           H  
HETATM   61  H25 UNL     1       2.534  -4.079  -0.832  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.156  -4.955   0.664  1.00  0.00           H  
HETATM   63  H27 UNL     1       3.121  -3.381   0.675  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.094  -1.976  -0.796  1.00  0.00           H  
HETATM   65  H29 UNL     1       8.318  -2.434  -0.246  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   40
CONECT    5    6   32   32
CONECT    6    7   41
CONECT    7    8    8   31
CONECT    8    9   11
CONECT    9   10   10   10
CONECT   11   12   12   42
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   43
CONECT   15   16   27   27
CONECT   16   17
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   26
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   25
CONECT   24   54   55   56
CONECT   25   26   57   58
CONECT   26   59   60
CONECT   27   28   30
CONECT   28   29
CONECT   29   61   62   63
CONECT   30   31   31   64
CONECT   32   33   34
CONECT   34   35   35   65
CONECT   35   36
END

HMDB0240205
     RDKit          3D
Bosutinib
 65 68  0  0  0  0  0  0  0  0999 V2000
    5.6109    2.0300    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    1.0564    2.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286    0.1730    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.2668    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -0.5726   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -0.4657   -1.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    0.4258   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.6985   -2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    2.1800   -2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    2.5738   -3.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    2.4423   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    1.9375   -1.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.6981   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.1739   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.1076   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -1.6640    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.9109    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -1.7277    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -1.1390    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -0.6913    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322   -0.4209    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    0.9864    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    1.9917    1.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171    3.2020    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    1.6726    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    0.5560   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.8939   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -3.1987    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -3.9473    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -1.3522   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.0772   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -1.5245   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584   -2.6169   -2.4103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -1.6592   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6031   -0.8084    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792   -0.9242    2.1477 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    1.5718    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    2.6598    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    2.6242    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    1.0385    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.1215   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4457   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.7673   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.7930   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.0174    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -1.9976    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -2.7407    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -0.3626    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -1.9505    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0317   -0.8141    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237   -1.0252    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9413    1.2414   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1848    1.0943    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9212    3.1623    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701    3.1859   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029    4.0951    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114    2.5354    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    1.4850    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    0.8475   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.4959   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -4.0786   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -4.9553    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -3.3810    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -1.9762   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -2.4338   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
  5 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 31  7  1  0
 31 13  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  6 41  1  0
 11 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 34 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-((2,4-Dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile	ChEBI
SKI 606	ChEBI
SKI-606	ChEBI
Bosulif	HMDB

Chemical Formula

C₂₆H₂₉Cl₂N₅O₃

Average Molecular Weight

530.446

Monoisotopic Molecular Weight

529.164745233

IUPAC Name

4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

Traditional Name

bosutinib

CAS Registry Number

380843-75-4

SMILES

COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

InChI Key

UBPYILGKFZZVDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Methoxyaniline
Aminophenyl ether
Anisole
1,3-dichlorobenzene
Phenol ether
Aniline or substituted anilines
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
N-alkylpiperazine
N-methylpiperazine
Aminopyridine
Chlorobenzene
Halobenzene
Aryl chloride
Benzenoid
Aryl halide
Pyridine
Piperazine
Monocyclic benzene moiety
1,4-diazinane
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Ether
Carbonitrile
Nitrile
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:39112 )
aromatic ether (CHEBI:39112 )
nitrile (CHEBI:39112 )
dichlorobenzene (CHEBI:39112 )
aminoquinoline (CHEBI:39112 )
N-methylpiperazine (CHEBI:39112 )

Ontology

Not Available

Exogenous (HMDB: HMDB0240205)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Bosutinib Inhibition of BCR-ABL (PathBank: SMP0031698)

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	4.87	ALOGPS
logP	4.09	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.48	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.88 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.12 m³·mol⁻¹	ChemAxon
Polarizability	56.02 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	221.113	31661259
AllCCS	[M-H]-	214.432	31661259
DeepCCS	[M-2H]-	246.781	30932474
DeepCCS	[M+Na]+	223.049	30932474
AllCCS	[M+H]+	221.1	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	222.6	32859911
AllCCS	[M+Na]+	223.1	32859911
AllCCS	[M-H]-	214.4	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.68 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1008 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1113.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	182.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	371.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	473.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	663.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	834.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	58.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	955.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	527.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	57.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bosutinib	COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl	5145.5	Standard polar	33892256
Bosutinib	COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl	3961.8	Standard non polar	33892256
Bosutinib	COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl	4445.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bosutinib,1TMS,isomer #1	COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C)=C(Cl)C=C1Cl	4083.6	Semi standard non polar	33892256
Bosutinib,1TMS,isomer #1	COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C)=C(Cl)C=C1Cl	3918.8	Standard non polar	33892256
Bosutinib,1TMS,isomer #1	COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C)=C(Cl)C=C1Cl	5712.6	Standard polar	33892256
Bosutinib,1TBDMS,isomer #1	COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1Cl	4240.0	Semi standard non polar	33892256
Bosutinib,1TBDMS,isomer #1	COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1Cl	4102.1	Standard non polar	33892256
Bosutinib,1TBDMS,isomer #1	COC1=CC(N(C2=C(C#N)C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1Cl	5691.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bosutinib , positive-QTOF	splash10-014i-0092000000-68183c460c3cf8e08c01	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bosutinib , positive-QTOF	splash10-001l-1900080000-86f44693fc4098040447	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 10V, Positive-QTOF	splash10-001i-0200190000-83ef66b0c2abb8e9b17a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 20V, Positive-QTOF	splash10-03dl-2904330000-ee3bd613842432d7081b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 40V, Positive-QTOF	splash10-08ml-9504200000-cb1df01119e14f605420	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 10V, Negative-QTOF	splash10-004i-0004090000-9c55d93dec61c52afac7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 20V, Negative-QTOF	splash10-009j-3009240000-c553208a343087042f35	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 40V, Negative-QTOF	splash10-00di-1009000000-437a88d403cc82a326d3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 10V, Positive-QTOF	splash10-001i-0000090000-1629a62e2e819fb0ea50	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 20V, Positive-QTOF	splash10-001i-0300590000-c9854475db68bc576d9c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 40V, Positive-QTOF	splash10-0c00-3401920000-079555df03b2d8c82b35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 10V, Negative-QTOF	splash10-004i-0000090000-6241b640c54394c3541c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 20V, Negative-QTOF	splash10-004r-1108690000-356556ef25beb5e30365	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bosutinib 40V, Negative-QTOF	splash10-00di-1106940000-950a9f00a3b8c654573b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Bosutinib Inhibition of BCR-ABL		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06616

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4486102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bosutinib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

39112

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Bosutinib (HMDB0240205)

MOL for HMDB0240205 (Bosutinib)

3D MOL for HMDB0240205 (Bosutinib)

3D SDF for HMDB0240205 (Bosutinib)

3D-SDF for HMDB0240205 (Bosutinib)

PDB for HMDB0240205 (Bosutinib)

3D PDB for HMDB0240205 (Bosutinib)

SMILES for HMDB0240205 (Bosutinib)

INCHI for HMDB0240205 (Bosutinib)

Structure for HMDB0240205 (Bosutinib)

3D Structure for HMDB0240205 (Bosutinib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra