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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:32:54 UTC

Update Date

2021-09-26 22:57:18 UTC

HMDB ID

HMDB0247543

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Infigratinib

Description

Infigratinib, also known as BGJ398, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on Infigratinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Infigratinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Infigratinib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 05031418292D          

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M  END

HMDB0247543
     RDKit          3D
Infigratinib
 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05031418292D          

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 31 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 25  1  4  0  0  0
 32 26  2  0  0  0  0
 33  2  1  0  0  0  0
 33 22  1  0  0  0  0
 33 26  1  0  0  0  0
 34  5  1  0  0  0  0
 34 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 35 13  1  0  0  0  0
 35 18  1  0  0  0  0
 36 26  1  0  0  0  0
 37  3  1  0  0  0  0
 37 19  1  0  0  0  0
 38  4  1  0  0  0  0
 38 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247543

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCN(CC1)C1=CC=C(NC2=CC(=NC=N2)N(C)C(O)=NC2=C(Cl)C(OC)=CC(OC)=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)

> <INCHI_KEY>
QADPYRIHXKWUSV-UHFFFAOYSA-N

> <FORMULA>
C26H31Cl2N7O3

> <MOLECULAR_WEIGHT>
560.475

> <EXACT_MASS>
559.186543307

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
58.62864592035399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-N-methylcarbamimidic acid

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.563360130610183

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.544927813145552

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.195368905886833

> <JCHEM_PKA_STRONGEST_BASIC>
8.283706865621248

> <JCHEM_POLAR_SURFACE_AREA>
98.58000000000001

> <JCHEM_REFRACTIVITY>
154.58350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-N-methylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247543
     RDKit          3D
Infigratinib
 69 72  0  0  0  0  0  0  0  0999 V2000
    8.7315   -0.0815    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757    1.0735    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    1.4987   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    2.5704   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.1827   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    0.7394   -0.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -0.0206   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.5657    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -0.1739    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -1.5156    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -2.2971    2.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -2.1791    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -1.4075    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.2964    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.4692   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.2663   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -0.3812   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.8895   -1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    0.1671    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082    0.2531    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    1.0997   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    2.0541   -1.6474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078    1.2164   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9622    2.0993   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3732    2.2093   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3746    0.4760   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8696   -0.3794    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7272   -1.1466    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1090   -1.0615    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5076   -0.4835    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -1.5653    2.2241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -1.9761    1.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -2.7576    2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -2.8435    2.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -2.1246    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.3759   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    0.1588   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    0.3968   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0512   -0.0365    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.0616    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6202   -0.0389    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.7601    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    1.9136    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    3.1535   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509    3.2949    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.6049   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    2.5970   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    1.6208    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.3745    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.9977    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.8693    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.0493   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -0.3745   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.7458   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -1.1684   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8438    2.5241   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7705    1.1742   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6128    2.9135   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4587    0.5616   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6452   -1.6338    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3972   -1.4006    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4129    0.0076    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -3.2727    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -3.1865    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -1.8467   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    0.7683   -2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -0.8914   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262   -0.5290   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3919    0.6418   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 14 32  2  0
 32 33  1  0
 33 34  2  0
 10 35  1  0
 35 36  2  0
  6 37  1  0
 37 38  1  0
 38  3  1  0
 36  7  1  0
 34 12  1  0
 30 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 33 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   33                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5    1   34                                                       
CONECT    6    8   17                                                       
CONECT    7    9   17                                                       
CONECT    8    6   18                                                       
CONECT    9    7   18                                                       
CONECT   10   12   34                                                       
CONECT   11   13   34                                                       
CONECT   12   10   35                                                       
CONECT   13   11   35                                                       
CONECT   14   19   20                                                       
CONECT   15   21   22                                                       
CONECT   16   29   30                                                       
CONECT   17    6    7   31                                                  
CONECT   18    8    9   35                                                  
CONECT   19   14   23   37                                                  
CONECT   20   14   24   38                                                  
CONECT   21   15   29   31                                                  
CONECT   22   15   30   33                                                  
CONECT   23   19   25   27                                                  
CONECT   24   20   25   28                                                  
CONECT   25   23   24   32                                                  
CONECT   26   32   33   36                                                  
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   16   21                                                       
CONECT   30   16   22                                                       
CONECT   31   17   21                                                       
CONECT   32   25   26                                                       
CONECT   33    2   22   26                                                  
CONECT   34    5   10   11                                                  
CONECT   35   12   13   18                                                  
CONECT   36   26                                                            
CONECT   37    3   19                                                       
CONECT   38    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0247543
HETATM    1  C1  UNL     1       8.731  -0.081   1.155  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.776   1.074   0.922  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.795   1.499  -0.445  1.00  0.00           N  
HETATM    4  C3  UNL     1       6.889   2.570  -0.645  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.449   2.183  -0.880  1.00  0.00           C  
HETATM    6  N2  UNL     1       5.392   0.739  -0.971  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.465  -0.021  -0.218  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.385   0.566   0.383  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.470  -0.174   1.148  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.651  -1.516   1.304  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.748  -2.297   2.040  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.352  -2.179   1.849  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.206  -1.407   0.878  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.598  -1.296   0.738  1.00  0.00           C  
HETATM   15  N4  UNL     1      -2.088  -0.469  -0.301  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.214   0.266  -1.183  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.486  -0.381  -0.463  1.00  0.00           C  
HETATM   18  O1  UNL     1      -4.072  -0.889  -1.599  1.00  0.00           O  
HETATM   19  N5  UNL     1      -4.199   0.167   0.440  1.00  0.00           N  
HETATM   20  C14 UNL     1      -5.608   0.253   0.270  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.148   1.100  -0.678  1.00  0.00           C  
HETATM   22 CL1  UNL     1      -5.026   2.054  -1.647  1.00  0.00          CL  
HETATM   23  C16 UNL     1      -7.508   1.216  -0.882  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.962   2.099  -1.864  1.00  0.00           O  
HETATM   25  C17 UNL     1      -9.373   2.209  -2.066  1.00  0.00           C  
HETATM   26  C18 UNL     1      -8.375   0.476  -0.130  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.870  -0.379   0.826  1.00  0.00           C  
HETATM   28  O3  UNL     1      -8.727  -1.147   1.607  1.00  0.00           O  
HETATM   29  C20 UNL     1     -10.109  -1.062   1.434  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.508  -0.484   1.017  1.00  0.00           C  
HETATM   31 CL2  UNL     1      -5.827  -1.565   2.224  1.00  0.00          CL  
HETATM   32  N6  UNL     1      -2.353  -1.976   1.591  1.00  0.00           N  
HETATM   33  C22 UNL     1      -1.839  -2.758   2.573  1.00  0.00           C  
HETATM   34  N7  UNL     1      -0.510  -2.844   2.682  1.00  0.00           N  
HETATM   35  C23 UNL     1       3.732  -2.125   0.708  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.632  -1.376  -0.049  1.00  0.00           C  
HETATM   37  C25 UNL     1       6.347   0.159  -1.896  1.00  0.00           C  
HETATM   38  C26 UNL     1       7.730   0.397  -1.326  1.00  0.00           C  
HETATM   39  H1  UNL     1       9.051  -0.037   2.233  1.00  0.00           H  
HETATM   40  H2  UNL     1       8.255  -1.062   1.039  1.00  0.00           H  
HETATM   41  H3  UNL     1       9.620  -0.039   0.492  1.00  0.00           H  
HETATM   42  H4  UNL     1       6.786   0.760   1.301  1.00  0.00           H  
HETATM   43  H5  UNL     1       8.079   1.914   1.623  1.00  0.00           H  
HETATM   44  H6  UNL     1       7.261   3.153  -1.531  1.00  0.00           H  
HETATM   45  H7  UNL     1       6.951   3.295   0.212  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.851   2.605  -0.047  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.138   2.597  -1.866  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.168   1.621   0.303  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.650   0.375   1.608  1.00  0.00           H  
HETATM   50  H12 UNL     1       2.109  -2.998   2.762  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.378  -0.869   0.168  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.706   1.049  -0.551  1.00  0.00           H  
HETATM   53  H15 UNL     1      -0.444  -0.375  -1.632  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.764   0.746  -2.007  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.042  -1.168  -1.641  1.00  0.00           H  
HETATM   56  H18 UNL     1      -9.844   2.524  -1.099  1.00  0.00           H  
HETATM   57  H19 UNL     1      -9.770   1.174  -2.246  1.00  0.00           H  
HETATM   58  H20 UNL     1      -9.613   2.913  -2.868  1.00  0.00           H  
HETATM   59  H21 UNL     1      -9.459   0.562  -0.285  1.00  0.00           H  
HETATM   60  H22 UNL     1     -10.645  -1.634   2.217  1.00  0.00           H  
HETATM   61  H23 UNL     1     -10.397  -1.401   0.410  1.00  0.00           H  
HETATM   62  H24 UNL     1     -10.413   0.008   1.511  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.534  -3.273   3.218  1.00  0.00           H  
HETATM   64  H26 UNL     1       3.942  -3.186   0.788  1.00  0.00           H  
HETATM   65  H27 UNL     1       5.479  -1.847  -0.514  1.00  0.00           H  
HETATM   66  H28 UNL     1       6.248   0.768  -2.838  1.00  0.00           H  
HETATM   67  H29 UNL     1       6.207  -0.891  -2.117  1.00  0.00           H  
HETATM   68  H30 UNL     1       8.126  -0.529  -0.913  1.00  0.00           H  
HETATM   69  H31 UNL     1       8.392   0.642  -2.208  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   38
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   37
CONECT    7    8    8   36
CONECT    8    9   48
CONECT    9   10   10   49
CONECT   10   11   35
CONECT   11   12   50
CONECT   12   13   13   34
CONECT   13   14   51
CONECT   14   15   32   32
CONECT   15   16   17
CONECT   16   52   53   54
CONECT   17   18   19   19
CONECT   18   55
CONECT   19   20
CONECT   20   21   21   30
CONECT   21   22   23
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   56   57   58
CONECT   26   27   59
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   60   61   62
CONECT   30   31
CONECT   32   33
CONECT   33   34   34   63
CONECT   35   36   36   64
CONECT   36   65
CONECT   37   38   66   67
CONECT   38   68   69
END

HMDB0247543
     RDKit          3D
Infigratinib
 69 72  0  0  0  0  0  0  0  0999 V2000
    8.7315   -0.0815    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757    1.0735    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    1.4987   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    2.5704   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.1827   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    0.7394   -0.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -0.0206   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.5657    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -0.1739    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -1.5156    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -2.2971    2.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -2.1791    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -1.4075    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.2964    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.4692   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.2663   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -0.3812   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.8895   -1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    0.1671    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082    0.2531    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    1.0997   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    2.0541   -1.6474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078    1.2164   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9622    2.0993   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3732    2.2093   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3746    0.4760   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8696   -0.3794    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7272   -1.1466    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1090   -1.0615    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5076   -0.4835    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -1.5653    2.2241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -1.9761    1.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -2.7576    2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -2.8435    2.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -2.1246    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.3759   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    0.1588   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    0.3968   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0512   -0.0365    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.0616    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6202   -0.0389    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.7601    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    1.9136    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    3.1535   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509    3.2949    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.6049   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    2.5970   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    1.6208    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.3745    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.9977    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.8693    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.0493   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -0.3745   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.7458   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -1.1684   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8438    2.5241   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7705    1.1742   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6128    2.9135   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4587    0.5616   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6452   -1.6338    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3972   -1.4006    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4129    0.0076    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -3.2727    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -3.1865    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -1.8467   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    0.7683   -2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -0.8914   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262   -0.5290   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3919    0.6418   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 14 32  2  0
 32 33  1  0
 33 34  2  0
 10 35  1  0
 35 36  2  0
  6 37  1  0
 37 38  1  0
 38  3  1  0
 36  7  1  0
 34 12  1  0
 30 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 33 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BGJ398	ChEBI
NVP-BGJ398	ChEBI
3-(2,6-Dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea	HMDB

Chemical Formula

C₂₆H₃₁Cl₂N₇O₃

Average Molecular Weight

560.475

Monoisotopic Molecular Weight

559.186543307

IUPAC Name

N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-N-methylcarbamimidic acid

Traditional Name

N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-N-methylcarbamimidic acid

CAS Registry Number

Not Available

SMILES

CCN1CCN(CC1)C1=CC=C(NC2=CC(=NC=N2)N(C)C(O)=NC2=C(Cl)C(OC)=CC(OC)=C2Cl)C=C1

InChI Identifier

InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)

InChI Key

QADPYRIHXKWUSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Phenylpiperazine
Dimethoxybenzene
M-dimethoxybenzene
N-phenylurea
Methoxyaniline
1,3-dichlorobenzene
Phenol ether
Methoxybenzene
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Phenoxy compound
Anisole
Halobenzene
N-alkylpiperazine
Chlorobenzene
Alkyl aryl ether
Aminopyrimidine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Pyrimidine
Benzenoid
Heteroaromatic compound
Carbonic acid derivative
Urea
Tertiary amine
Tertiary aliphatic amine
Azacycle
Secondary amine
Ether
Organic oxygen compound
Organooxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:63451 )
ureas (CHEBI:63451 )
aminopyrimidine (CHEBI:63451 )
dichlorobenzene (CHEBI:63451 )
N-alkylpiperazine (CHEBI:63451 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0247543)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.9	ALOGPS
logP	4.56	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.2	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.58 m³·mol⁻¹	ChemAxon
Polarizability	58.63 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
DeepCCS	[M+H]+	210.93	30932474
DeepCCS	[M-H]-	208.534	30932474
DeepCCS	[M-2H]-	241.417	30932474
DeepCCS	[M+Na]+	216.842	30932474
AllCCS	[M+H]+	229.0	32859911
AllCCS	[M+H-H2O]+	227.6	32859911
AllCCS	[M+NH4]+	230.2	32859911
AllCCS	[M+Na]+	230.6	32859911
AllCCS	[M-H]-	211.2	32859911
AllCCS	[M+Na-2H]-	211.9	32859911
AllCCS	[M+HCOO]-	212.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.7515 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	838.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	353.8 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	403.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	173.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	793.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	155.0 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	755.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	234.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	276.7 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Infigratinib	CCN1CCN(CC1)C1=CC=C(NC2=CC(=NC=N2)N(C)C(O)=NC2=C(Cl)C(OC)=CC(OC)=C2Cl)C=C1	5664.7	Standard polar	33892256
Infigratinib	CCN1CCN(CC1)C1=CC=C(NC2=CC(=NC=N2)N(C)C(O)=NC2=C(Cl)C(OC)=CC(OC)=C2Cl)C=C1	4283.2	Standard non polar	33892256
Infigratinib	CCN1CCN(CC1)C1=CC=C(NC2=CC(=NC=N2)N(C)C(O)=NC2=C(Cl)C(OC)=CC(OC)=C2Cl)C=C1	5075.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Infigratinib,2TMS,isomer #1	CCN1CCN(C2=CC=C(N(C3=CC(N(C)C(=NC4=C(Cl)C(OC)=CC(OC)=C4Cl)O[Si](C)(C)C)=NC=N3)[Si](C)(C)C)C=C2)CC1	4555.2	Semi standard non polar	33892256
Infigratinib,2TMS,isomer #1	CCN1CCN(C2=CC=C(N(C3=CC(N(C)C(=NC4=C(Cl)C(OC)=CC(OC)=C4Cl)O[Si](C)(C)C)=NC=N3)[Si](C)(C)C)C=C2)CC1	3855.9	Standard non polar	33892256
Infigratinib,2TMS,isomer #1	CCN1CCN(C2=CC=C(N(C3=CC(N(C)C(=NC4=C(Cl)C(OC)=CC(OC)=C4Cl)O[Si](C)(C)C)=NC=N3)[Si](C)(C)C)C=C2)CC1	5808.8	Standard polar	33892256
Infigratinib,2TBDMS,isomer #1	CCN1CCN(C2=CC=C(N(C3=CC(N(C)C(=NC4=C(Cl)C(OC)=CC(OC)=C4Cl)O[Si](C)(C)C(C)(C)C)=NC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4929.9	Semi standard non polar	33892256
Infigratinib,2TBDMS,isomer #1	CCN1CCN(C2=CC=C(N(C3=CC(N(C)C(=NC4=C(Cl)C(OC)=CC(OC)=C4Cl)O[Si](C)(C)C(C)(C)C)=NC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4135.1	Standard non polar	33892256
Infigratinib,2TBDMS,isomer #1	CCN1CCN(C2=CC=C(N(C3=CC(N(C)C(=NC4=C(Cl)C(OC)=CC(OC)=C4Cl)O[Si](C)(C)C(C)(C)C)=NC=N3)[Si](C)(C)C(C)(C)C)C=C2)CC1	5753.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Infigratinib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Infigratinib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Infigratinib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Infigratinib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 10V, Positive-QTOF	splash10-03di-0029040000-353a0b4a1ec23d010843	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 20V, Positive-QTOF	splash10-03di-1289000000-03f105c4b64e59fae28b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 40V, Positive-QTOF	splash10-0081-3690000000-1370d0501adbde4fe3b2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 10V, Negative-QTOF	splash10-08fr-0039080000-55c013ef70a878499195	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 20V, Negative-QTOF	splash10-0ck9-0074090000-4804d38f48e7a044afb4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 40V, Negative-QTOF	splash10-014j-2290020000-75771a9f9a899480167f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 10V, Positive-QTOF	splash10-03di-0001090000-7bc68c09d2a83d2b7b93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 20V, Positive-QTOF	splash10-03dr-0009010000-76e5ac4de9a0807adbd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 40V, Positive-QTOF	splash10-03dl-1291640000-5a53209ad68a2e8601d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 10V, Negative-QTOF	splash10-0a4i-0000090000-52335fa6aebcb1105085	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 20V, Negative-QTOF	splash10-001i-8000090000-2f23acf1a0969a92193d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Infigratinib 40V, Negative-QTOF	splash10-0f89-0461690000-dfeb1617da2a95307f6b	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

DB11886

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26333103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Infigratinib

METLIN ID

Not Available

PubChem Compound

53235510

PDB ID

Not Available

ChEBI ID

63451

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 Infigratinib (HMDB0247543)

MOL for HMDB0247543 (Infigratinib)

3D MOL for HMDB0247543 (Infigratinib)

3D SDF for HMDB0247543 (Infigratinib)

3D-SDF for HMDB0247543 (Infigratinib)

PDB for HMDB0247543 (Infigratinib)

3D PDB for HMDB0247543 (Infigratinib)

SMILES for HMDB0247543 (Infigratinib)

INCHI for HMDB0247543 (Infigratinib)

Structure for HMDB0247543 (Infigratinib)

3D Structure for HMDB0247543 (Infigratinib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra