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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:53:33 UTC

Update Date

2021-09-26 23:00:10 UTC

HMDB ID

HMDB0249380

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Brigatinib

Description

Brigatinib belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Genetic studies indicate that abnormal expression of ALK is a key driver of certain types of non-small cell lung cancer (NSCLC) and neuroblastomas, as well as ALCL. Brigatinib is a very strong basic compound (based on its pKa). Brigatinib is manufactured by ARIAD Pharmaceuticals, Inc (NASDAQ: ARIA) which is focused on rare cancers. Additionally, the T790M “gatekeeper” mutation is linked in approximately 50 percent of patients who grow resistant to first-generation EGFR inhibitors. Brigatinib acts as both a anaplastic lymphoma kinase (ALK) and epidermal growth factor receptor (EGFR) inhibitor. ARIAD is now an indirect wholly owned subsidiary of Takeda. A therapy designed to target EGFR, the T790M mutation but avoiding inhibition of native EGFR is another promising molecular target for cancer therapy. While second-generation EGFR inhibitors are in development, clinical efficacy has been limited due to toxicity thought to be associated with inhibiting the native (endogenous or unmutated) EGFR. Brigatinib is the INN.In Bangladesh it is under the trade name Briganix. Brigatinib could overcome resistance to osimertinib conferred by the EGFR C797S mutation if it is combined with an anti-EGFR antibody such as cetuximab or panitumumab. This compound has been identified in human blood as reported by (PMID: 31557052 ). Brigatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Brigatinib 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

  Mrv1652310201623462D          

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M  END

HMDB0249380
     RDKit          3D
Brigatinib
 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652310201623462D          

 40 44  0  0  0  0            999 V2000
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  -10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006  -14.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249380

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)

> <INCHI_KEY>
AILRADAXUVEEIR-UHFFFAOYSA-N

> <FORMULA>
C29H39ClN7O2P

> <MOLECULAR_WEIGHT>
584.1

> <EXACT_MASS>
583.2591382

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09632241862066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
3.6589999999999967

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.704093914680158

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.881749684402603

> <JCHEM_PKA_STRONGEST_BASIC>
8.536606033648397

> <JCHEM_POLAR_SURFACE_AREA>
85.86000000000001

> <JCHEM_REFRACTIVITY>
164.77139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249380
     RDKit          3D
Brigatinib
 79 83  0  0  0  0  0  0  0  0999 V2000
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   -1.3136   -0.4457   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 79  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -14.670  -6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -14.670 -10.010   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0     -14.670 -14.630   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -14.670 -20.790   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -17.338 -20.790   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -16.004 -23.100   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -17.338 -25.410   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   36  P   UNK     0     -17.338 -28.490   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0     -18.672 -29.260   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -18.108 -27.156   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.568 -29.824   0.000  0.00  0.00           C+0
HETATM   40 Cl   UNK     0     -20.005 -23.870   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   26                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0249380
HETATM    1  C1  UNL     1      -1.255   0.030  -3.525  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.240   0.428  -2.652  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.239   0.218  -1.277  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.314  -0.446  -0.670  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.349  -0.677   0.701  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.450  -1.353   1.261  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.959  -0.947   2.580  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.059  -1.891   3.014  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.202  -1.844   2.059  1.00  0.00           C  
HETATM   10  N2  UNL     1      -6.329  -2.587   2.400  1.00  0.00           N  
HETATM   11  C8  UNL     1      -7.119  -3.255   1.456  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.055  -4.757   1.552  1.00  0.00           C  
HETATM   13  N3  UNL     1      -6.982  -5.237   2.894  1.00  0.00           N  
HETATM   14  C10 UNL     1      -8.331  -5.481   3.446  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.286  -4.471   3.852  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.594  -3.007   3.707  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.691  -2.095   0.659  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.180  -2.436   0.666  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.310  -0.246   1.456  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.764   0.415   0.861  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.814   0.656  -0.513  1.00  0.00           C  
HETATM   22  N4  UNL     1       1.921   1.407  -1.045  1.00  0.00           N  
HETATM   23  C18 UNL     1       3.192   1.433  -0.428  1.00  0.00           C  
HETATM   24  N5  UNL     1       3.571   0.744   0.637  1.00  0.00           N  
HETATM   25  C19 UNL     1       4.780   0.780   1.218  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.757   1.624   0.663  1.00  0.00           C  
HETATM   27 CL1  UNL     1       7.365   1.757   1.326  1.00  0.00          CL  
HETATM   28  C21 UNL     1       5.369   2.353  -0.452  1.00  0.00           C  
HETATM   29  N6  UNL     1       6.388   3.133  -1.107  1.00  0.00           N  
HETATM   30  C22 UNL     1       5.997   4.067  -2.085  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.786   4.763  -1.893  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.488   5.808  -2.747  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.313   6.195  -3.772  1.00  0.00           C  
HETATM   34  C26 UNL     1       6.503   5.476  -3.933  1.00  0.00           C  
HETATM   35  C27 UNL     1       6.837   4.431  -3.104  1.00  0.00           C  
HETATM   36  P1  UNL     1       8.306   3.439  -3.389  1.00  0.00           P  
HETATM   37  C28 UNL     1       7.915   1.670  -3.288  1.00  0.00           C  
HETATM   38  C29 UNL     1       8.993   3.791  -5.033  1.00  0.00           C  
HETATM   39  O2  UNL     1       9.326   3.777  -2.358  1.00  0.00           O  
HETATM   40  N7  UNL     1       4.128   2.262  -0.980  1.00  0.00           N  
HETATM   41  H1  UNL     1      -1.956  -0.729  -3.167  1.00  0.00           H  
HETATM   42  H2  UNL     1      -0.855  -0.350  -4.499  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.869   0.931  -3.840  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.161  -0.809  -1.226  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.430   0.068   2.358  1.00  0.00           H  
HETATM   46  H6  UNL     1      -2.160  -0.833   3.332  1.00  0.00           H  
HETATM   47  H7  UNL     1      -3.595  -2.901   3.122  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.324  -1.535   4.034  1.00  0.00           H  
HETATM   49  H9  UNL     1      -5.537  -0.758   2.060  1.00  0.00           H  
HETATM   50  H10 UNL     1      -8.201  -3.008   1.727  1.00  0.00           H  
HETATM   51  H11 UNL     1      -7.044  -2.905   0.430  1.00  0.00           H  
HETATM   52  H12 UNL     1      -6.147  -5.089   1.021  1.00  0.00           H  
HETATM   53  H13 UNL     1      -7.907  -5.244   1.055  1.00  0.00           H  
HETATM   54  H14 UNL     1      -8.911  -6.197   2.875  1.00  0.00           H  
HETATM   55  H15 UNL     1      -8.240  -5.726   4.525  1.00  0.00           H  
HETATM   56  H16 UNL     1      -8.869  -4.519   3.404  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.688  -4.737   4.888  1.00  0.00           H  
HETATM   58  H18 UNL     1      -5.195  -4.680   3.917  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.181  -2.397   4.533  1.00  0.00           H  
HETATM   60  H20 UNL     1      -7.723  -2.925   3.848  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.133  -3.002   0.190  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.769  -1.196   0.018  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.977  -3.368   1.204  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.838  -2.578  -0.379  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.285  -0.398   2.536  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.554   0.753   1.526  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.765   1.940  -1.917  1.00  0.00           H  
HETATM   68  H28 UNL     1       5.066   0.212   2.084  1.00  0.00           H  
HETATM   69  H29 UNL     1       7.391   2.977  -0.834  1.00  0.00           H  
HETATM   70  H30 UNL     1       4.123   4.494  -1.094  1.00  0.00           H  
HETATM   71  H31 UNL     1       3.540   6.325  -2.562  1.00  0.00           H  
HETATM   72  H32 UNL     1       5.090   7.011  -4.430  1.00  0.00           H  
HETATM   73  H33 UNL     1       7.171   5.742  -4.723  1.00  0.00           H  
HETATM   74  H34 UNL     1       8.663   1.155  -2.666  1.00  0.00           H  
HETATM   75  H35 UNL     1       6.921   1.524  -2.763  1.00  0.00           H  
HETATM   76  H36 UNL     1       7.763   1.203  -4.294  1.00  0.00           H  
HETATM   77  H37 UNL     1       9.056   4.903  -5.143  1.00  0.00           H  
HETATM   78  H38 UNL     1       8.333   3.382  -5.827  1.00  0.00           H  
HETATM   79  H39 UNL     1       9.991   3.340  -5.152  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   44
CONECT    5    6   19   19
CONECT    6    7   18
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   17   49
CONECT   10   11   16
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15
CONECT   14   54   55   56
CONECT   15   16   57   58
CONECT   16   59   60
CONECT   17   18   61   62
CONECT   18   63   64
CONECT   19   20   65
CONECT   20   21   21   66
CONECT   21   22
CONECT   22   23   67
CONECT   23   24   24   40
CONECT   24   25
CONECT   25   26   26   68
CONECT   26   27   28
CONECT   28   29   40   40
CONECT   29   30   69
CONECT   30   31   31   35
CONECT   31   32   70
CONECT   32   33   33   71
CONECT   33   34   72
CONECT   34   35   35   73
CONECT   35   36
CONECT   36   37   38   39   39
CONECT   37   74   75   76
CONECT   38   77   78   79
END

HMDB0249380
     RDKit          3D
Brigatinib
 79 83  0  0  0  0  0  0  0  0999 V2000
   -1.2551    0.0305   -3.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.4281   -2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    0.2178   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.4457   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.6765    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.3530    1.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -0.9466    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -1.8911    3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -1.8444    2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -2.5869    2.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -3.2554    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0549   -4.7565    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -5.2371    2.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3310   -5.4814    3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858   -4.4711    3.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5944   -3.0071    3.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911   -2.0948    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -2.4359    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097   -0.2459    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    0.4153    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.6557   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    1.4072   -1.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    1.4333   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.7436    0.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.7804    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569    1.6238    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3646    1.7568    1.3256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    2.3535   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    3.1330   -1.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    4.0670   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    4.7627   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876    5.8080   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    6.1951   -3.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    5.4762   -3.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375    4.4312   -3.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    3.4388   -3.3891 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.9152    1.6699   -3.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    3.7908   -5.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.7766   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    2.2618   -0.9799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.7289   -3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.3500   -4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.9306   -3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.8091   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.0680    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.8333    3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -2.9008    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -1.5349    4.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372   -0.7583    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2013   -3.0076    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0444   -2.9054    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -5.0892    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075   -5.2443    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9109   -6.1968    2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2396   -5.7260    4.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8693   -4.5189    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -4.7366    4.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953   -4.6798    3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809   -2.3974    4.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226   -2.9249    3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -3.0018    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -1.1960    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -3.3685    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -2.5783   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.3983    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.7530    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    1.9398   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    0.2119    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    2.9768   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    4.4935   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    6.3249   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    7.0106   -4.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711    5.7421   -4.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    1.1554   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    1.5238   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627    1.2026   -4.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563    4.9034   -5.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    3.3815   -5.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    3.3398   -5.1522 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
 28 40  2  0
 21  3  1  0
 40 23  1  0
 18  6  1  0
 35 30  1  0
 16 10  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
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 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
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 22 67  1  0
 25 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
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 37 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AP26113	ChEMBL
AP-26113brigatinib	ChEMBL

Chemical Formula

C₂₉H₃₉ClN₇O₂P

Average Molecular Weight

584.1

Monoisotopic Molecular Weight

583.2591382

IUPAC Name

5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine

Traditional Name

5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1

InChI Identifier

InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)

InChI Key

AILRADAXUVEEIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Aminophenyl ether
Methoxyaniline
Anisole
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Methoxybenzene
Alkyl aryl ether
4-aminopiperidine
Aminopyrimidine
Halopyrimidine
Phenylphosphine
N-methylpiperazine
N-alkylpiperazine
Pyrimidine
Piperazine
Imidolactam
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,4-diazinane
Heteroaromatic compound
Organophosphine oxide
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Ether
Organic oxide
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249380)

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	5.11	ALOGPS
logP	3.66	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.88	ChemAxon
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.77 m³·mol⁻¹	ChemAxon
Polarizability	64.1 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]+	220.243	30932474
DeepCCS	[M-H]-	217.848	30932474
DeepCCS	[M-2H]-	250.732	30932474
DeepCCS	[M+Na]+	226.419	30932474
AllCCS	[M+H]+	237.1	32859911
AllCCS	[M+H-H2O]+	236.0	32859911
AllCCS	[M+NH4]+	238.1	32859911
AllCCS	[M+Na]+	238.4	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	219.5	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brigatinib	COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1	5311.7	Standard polar	33892256
Brigatinib	COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1	4414.4	Standard non polar	33892256
Brigatinib	COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1	5267.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brigatinib,1TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C	4669.5	Semi standard non polar	33892256
Brigatinib,1TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C	4391.2	Standard non polar	33892256
Brigatinib,1TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C	5602.5	Standard polar	33892256
Brigatinib,1TMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1	4639.9	Semi standard non polar	33892256
Brigatinib,1TMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1	4545.4	Standard non polar	33892256
Brigatinib,1TMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1	5550.3	Standard polar	33892256
Brigatinib,2TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1)[Si](C)(C)C	4512.2	Semi standard non polar	33892256
Brigatinib,2TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1)[Si](C)(C)C	4418.5	Standard non polar	33892256
Brigatinib,2TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1)[Si](C)(C)C	5223.6	Standard polar	33892256
Brigatinib,1TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C(C)(C)C	4817.9	Semi standard non polar	33892256
Brigatinib,1TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C(C)(C)C	4603.2	Standard non polar	33892256
Brigatinib,1TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C(C)(C)C	5624.3	Standard polar	33892256
Brigatinib,1TBDMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1	4781.9	Semi standard non polar	33892256
Brigatinib,1TBDMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1	4761.2	Standard non polar	33892256
Brigatinib,1TBDMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1	5579.1	Standard polar	33892256
Brigatinib,2TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4823.9	Semi standard non polar	33892256
Brigatinib,2TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4814.8	Standard non polar	33892256
Brigatinib,2TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5291.5	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 - Brigatinib 10V, Positive-QTOF	splash10-001i-0000190000-40ca4344ca034bc85246	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 20V, Positive-QTOF	splash10-003r-1410290000-a053da54edee61554424	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 40V, Positive-QTOF	splash10-0002-1690110000-561a3000dbdfd5bdebc7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 10V, Negative-QTOF	splash10-001i-0100090000-8224123ae9cc3587c319	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 20V, Negative-QTOF	splash10-069s-2121190000-02f379a66dde2f39b151	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 40V, Negative-QTOF	splash10-00di-9210010000-18378c15be9e3f82e0e4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 10V, Positive-QTOF	splash10-001i-0000090000-a10fd1e24812ff15e894	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 20V, Positive-QTOF	splash10-00lr-0000190000-cec690711a2494d297cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 40V, Positive-QTOF	splash10-014m-8913760000-9c4c312d2a8021d0fe25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 10V, Negative-QTOF	splash10-001i-0000090000-34e1018723af453d2cc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 20V, Negative-QTOF	splash10-001j-0000090000-aa59abf449f22757b1df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brigatinib 40V, Negative-QTOF	splash10-001i-1101190000-53ec4075ae66dbbcbcee	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

DB12267

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brigatinib

METLIN ID

Not Available

PubChem Compound

68165256

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Brigatinib (HMDB0249380)

MOL for HMDB0249380 (Brigatinib)

3D MOL for HMDB0249380 (Brigatinib)

3D SDF for HMDB0249380 (Brigatinib)

3D-SDF for HMDB0249380 (Brigatinib)

PDB for HMDB0249380 (Brigatinib)

3D PDB for HMDB0249380 (Brigatinib)

SMILES for HMDB0249380 (Brigatinib)

INCHI for HMDB0249380 (Brigatinib)

Structure for HMDB0249380 (Brigatinib)

3D Structure for HMDB0249380 (Brigatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra