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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:06:29 UTC

Update Date

2021-09-26 23:04:43 UTC

HMDB ID

HMDB0252254

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fidexaban

Description

2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridin-4-yl](methyl)amino}acetic acid belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. 2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridin-4-yl](methyl)amino}acetic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fidexaban is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fidexaban 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 05041413422D          

 38 41  0  0  0  0            999 V2000
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 38 25  1  0  0  0  0
M  END

HMDB0252254
     RDKit          3D
Fidexaban
 62 65  0  0  0  0  0  0  0  0999 V2000
    5.6592   -1.5660   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05041413422D          

 38 41  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 15  1  0  0  0  0
 37 24  1  0  0  0  0
 38 17  1  0  0  0  0
 38 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252254

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC(O)=O)C1=C(F)C(OC2=CC=CC(=C2)C2=NCCN2C)=NC(OC2=C(O)C=CC(=C2)C(N)=N)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)

> <INCHI_KEY>
NPNSVNGQJGRSNR-UHFFFAOYSA-N

> <FORMULA>
C25H24F2N6O5

> <MOLECULAR_WEIGHT>
526.4921

> <EXACT_MASS>
526.177624318

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.514717424399244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridin-4-yl](methyl)amino}acetic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
-1.0920495974301412

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.733842632258644

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.655758889020294

> <JCHEM_PKA_STRONGEST_BASIC>
12.351741161555813

> <JCHEM_POLAR_SURFACE_AREA>
157.58999999999997

> <JCHEM_REFRACTIVITY>
145.86370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidexaban

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252254
     RDKit          3D
Fidexaban
 62 65  0  0  0  0  0  0  0  0999 V2000
    5.6592   -1.5660   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -1.5760   -1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -2.4482   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -1.5057    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.7916    0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -0.8401    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -0.2344    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.7285    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.3074    1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.9659    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.0257    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -0.3321   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.1736    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.5036    0.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.0248    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.6847    2.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.5057    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -1.7368    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -2.5728   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -2.8107   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -3.5514   -1.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -2.1636   -2.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142   -3.1406    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -2.9114    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   -2.0882    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -1.8544    4.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    1.2000    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.6529    1.1354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.9513   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    3.1875   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    3.8798   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    3.8335   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    5.0605    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    5.6910    0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    5.5448    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.3821   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.9841   -1.3173 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -0.5440   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -2.4457   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -1.6739   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -0.6083   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477   -2.6885   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -3.3275   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9770   -1.9994    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095   -0.8250   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.9789    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    2.0548    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.4414    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.2876   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -4.0516   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.1301   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -2.7233   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428   -3.8057    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -3.3775    3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -2.3117    4.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    4.8363   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    4.0650   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    3.2964   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    4.2040   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    3.1940   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    6.3125    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -1.3092   -0.8831 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  2  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  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 15 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 29 36  2  0
 36 37  1  0
 11 38  2  0
  6  2  1  0
 38  7  1  0
 36 13  1  0
 25 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 18 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 35 61  1  0
 38 62  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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   32                                                            
CONECT    2   33                                                            
CONECT    3    4    5                                                       
CONECT    4    3   14                                                       
CONECT    5    3   15                                                       
CONECT    6    7   13                                                       
CONECT    7    6   16                                                       
CONECT    8    9   30                                                       
CONECT    9    8   32                                                       
CONECT   10   14   15                                                       
CONECT   11   13   17                                                       
CONECT   12   18   33                                                       
CONECT   13    6   11   22                                                  
CONECT   14    4   10   23                                                  
CONECT   15    5   10   37                                                  
CONECT   16    7   17   34                                                  
CONECT   17   11   16   38                                                  
CONECT   18   12   35   36                                                  
CONECT   19   21   24   26                                                  
CONECT   20   21   25   27                                                  
CONECT   21   19   20   33                                                  
CONECT   22   13   28   29                                                  
CONECT   23   14   30   32                                                  
CONECT   24   19   31   37                                                  
CONECT   25   20   31   38                                                  
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   22                                                            
CONECT   29   22                                                            
CONECT   30    8   23                                                       
CONECT   31   24   25                                                       
CONECT   32    1    9   23                                                  
CONECT   33    2   12   21                                                  
CONECT   34   16                                                            
CONECT   35   18                                                            
CONECT   36   18                                                            
CONECT   37   15   24                                                       
CONECT   38   17   25                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0252254
HETATM    1  C1  UNL     1       5.659  -1.566  -2.352  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.319  -1.576  -1.073  1.00  0.00           N  
HETATM    3  C2  UNL     1       7.480  -2.448  -0.796  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.252  -1.506   0.116  1.00  0.00           C  
HETATM    5  N2  UNL     1       7.199  -0.792   0.810  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.083  -0.840   0.111  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.820  -0.234   0.490  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.772   0.728   1.511  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.585   1.307   1.893  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.392   0.966   1.290  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.415   0.026   0.288  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.233  -0.332  -0.330  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.002   0.174   0.037  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.810  -0.504   0.888  1.00  0.00           N  
HETATM   15  C11 UNL     1      -2.005  -0.025   1.250  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.861  -0.685   2.116  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.882  -1.506   1.745  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.122  -1.737   0.412  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.159  -2.573  -0.017  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.397  -2.811  -1.420  1.00  0.00           C  
HETATM   21  N4  UNL     1      -6.317  -3.551  -1.845  1.00  0.00           N  
HETATM   22  N5  UNL     1      -4.532  -2.164  -2.378  1.00  0.00           N  
HETATM   23  C16 UNL     1      -5.914  -3.141   0.966  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.678  -2.911   2.316  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.656  -2.088   2.722  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.414  -1.854   4.084  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.418   1.200   0.735  1.00  0.00           C  
HETATM   28  F1  UNL     1      -3.611   1.653   1.135  1.00  0.00           F  
HETATM   29  C20 UNL     1      -1.634   1.951  -0.148  1.00  0.00           C  
HETATM   30  N6  UNL     1      -2.022   3.188  -0.703  1.00  0.00           N  
HETATM   31  C21 UNL     1      -1.036   3.880  -1.577  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.277   3.834  -0.500  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.167   5.060   0.335  1.00  0.00           C  
HETATM   34  O4  UNL     1      -4.250   5.691   0.547  1.00  0.00           O  
HETATM   35  O5  UNL     1      -2.010   5.545   0.876  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.397   1.382  -0.479  1.00  0.00           C  
HETATM   37  F2  UNL     1       0.468   1.984  -1.317  1.00  0.00           F  
HETATM   38  C25 UNL     1       3.612  -0.544  -0.082  1.00  0.00           C  
HETATM   39  H1  UNL     1       4.966  -2.446  -2.458  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.401  -1.674  -3.189  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.159  -0.608  -2.529  1.00  0.00           H  
HETATM   42  H4  UNL     1       8.048  -2.689  -1.691  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.206  -3.328  -0.212  1.00  0.00           H  
HETATM   44  H6  UNL     1       8.977  -1.999   0.759  1.00  0.00           H  
HETATM   45  H7  UNL     1       8.809  -0.825  -0.579  1.00  0.00           H  
HETATM   46  H8  UNL     1       5.726   0.979   1.968  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.562   2.055   2.688  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.447   1.441   1.610  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.524  -1.288  -0.380  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.979  -4.052  -1.237  1.00  0.00           H  
HETATM   51  H13 UNL     1      -4.343  -1.130  -2.329  1.00  0.00           H  
HETATM   52  H14 UNL     1      -4.092  -2.723  -3.120  1.00  0.00           H  
HETATM   53  H15 UNL     1      -6.743  -3.806   0.715  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.296  -3.377   3.063  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.019  -2.312   4.754  1.00  0.00           H  
HETATM   56  H18 UNL     1      -1.503   4.836  -1.957  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.156   4.065  -0.976  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.849   3.296  -2.488  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.597   4.204  -1.539  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.043   3.194  -0.103  1.00  0.00           H  
HETATM   61  H23 UNL     1      -1.499   6.313   0.473  1.00  0.00           H  
HETATM   62  H24 UNL     1       3.626  -1.309  -0.883  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    6
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    6
CONECT    6    7
CONECT    7    8    8   38
CONECT    8    9   46
CONECT    9   10   10   47
CONECT   10   11   48
CONECT   11   12   38   38
CONECT   12   13
CONECT   13   14   14   36
CONECT   14   15
CONECT   15   16   27   27
CONECT   16   17
CONECT   17   18   18   25
CONECT   18   19   49
CONECT   19   20   23   23
CONECT   20   21   21   22
CONECT   21   50
CONECT   22   51   52
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   26
CONECT   26   55
CONECT   27   28   29
CONECT   29   30   36   36
CONECT   30   31   32
CONECT   31   56   57   58
CONECT   32   33   59   60
CONECT   33   34   34   35
CONECT   35   61
CONECT   36   37
CONECT   38   62
END

HMDB0252254
     RDKit          3D
Fidexaban
 62 65  0  0  0  0  0  0  0  0999 V2000
    5.6592   -1.5660   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -1.5760   -1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -2.4482   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -1.5057    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.7916    0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -0.8401    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -0.2344    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.7285    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.3074    1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.9659    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.0257    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -0.3321   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.1736    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.5036    0.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.0248    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.6847    2.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.5057    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -1.7368    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -2.5728   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -2.8107   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -3.5514   -1.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -2.1636   -2.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142   -3.1406    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -2.9114    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   -2.0882    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -1.8544    4.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    1.2000    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.6529    1.1354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.9513   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    3.1875   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    3.8798   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    3.8335   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    5.0605    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    5.6910    0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    5.5448    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.3821   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.9841   -1.3173 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -0.5440   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -2.4457   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -1.6739   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -0.6083   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477   -2.6885   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -3.3275   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9770   -1.9994    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095   -0.8250   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.9789    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    2.0548    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.4414    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.2876   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -4.0516   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.1301   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -2.7233   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428   -3.8057    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -3.3775    3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -2.3117    4.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    4.8363   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    4.0650   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    3.2964   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    4.2040   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    3.1940   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    6.3125    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -1.3092   -0.8831 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  2  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  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 15 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 29 36  2  0
 36 37  1  0
 11 38  2  0
  6  2  1  0
 38  7  1  0
 36 13  1  0
 25 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 18 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 35 61  1  0
 38 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridin-4-yl](methyl)amino}acetate	Generator
N-(2-(5-(Amino(imino)methyl)-2-hydroxyphenoxy)-3,5-difluoro-6-(3-(4,5-dihydro-1-methyl-1H-imidazol-2-yl)phenoxy)pyridin-4-yl)-N-methylglycine	MeSH

Chemical Formula

C₂₅H₂₄F₂N₆O₅

Average Molecular Weight

526.4921

Monoisotopic Molecular Weight

526.177624318

IUPAC Name

2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridin-4-yl](methyl)amino}acetic acid

Traditional Name

fidexaban

CAS Registry Number

Not Available

SMILES

CN(CC(O)=O)C1=C(F)C(OC2=CC=CC(=C2)C2=NCCN2C)=NC(OC2=C(O)C=CC(=C2)C(N)=N)=C1F

InChI Identifier

InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)

InChI Key

NPNSVNGQJGRSNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Alpha-amino acid
Alpha-amino acid or derivatives
Phenoxy compound
Imidazolyl carboxylic acid derivative
Phenol ether
Polyhalopyridine
Dialkylarylamine
Tertiary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aminopyridine
Pyridine
Aryl fluoride
Imidolactam
Benzenoid
Monocyclic benzene moiety
Aryl halide
Heteroaromatic compound
2-imidazoline
Tertiary amine
Amino acid or derivatives
Amino acid
Amidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Carboximidamide
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic nitrogen compound
Amine
Organonitrogen compound
Organofluoride
Hydrocarbon derivative
Organohalogen 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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.07	ALOGPS
logP	-1.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	12.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	145.86 m³·mol⁻¹	ChemAxon
Polarizability	50.51 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]+	208.578	30932474
DeepCCS	[M-H]-	206.183	30932474
DeepCCS	[M-2H]-	239.067	30932474
DeepCCS	[M+Na]+	214.491	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fidexaban	CN(CC(O)=O)C1=C(F)C(OC2=CC=CC(=C2)C2=NCCN2C)=NC(OC2=C(O)C=CC(=C2)C(N)=N)=C1F	4884.9	Standard polar	33892256
Fidexaban	CN(CC(O)=O)C1=C(F)C(OC2=CC=CC(=C2)C2=NCCN2C)=NC(OC2=C(O)C=CC(=C2)C(N)=N)=C1F	4117.8	Standard non polar	33892256
Fidexaban	CN(CC(O)=O)C1=C(F)C(OC2=CC=CC(=C2)C2=NCCN2C)=NC(OC2=C(O)C=CC(=C2)C(N)=N)=C1F	4871.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fidexaban,3TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	4476.0	Semi standard non polar	33892256
Fidexaban,3TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	3655.1	Standard non polar	33892256
Fidexaban,3TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	5813.2	Standard polar	33892256
Fidexaban,3TMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(N)=N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	4307.2	Semi standard non polar	33892256
Fidexaban,3TMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(N)=N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	3610.6	Standard non polar	33892256
Fidexaban,3TMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(N)=N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	6318.9	Standard polar	33892256
Fidexaban,3TMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	4381.0	Semi standard non polar	33892256
Fidexaban,3TMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	3865.3	Standard non polar	33892256
Fidexaban,3TMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	5907.2	Standard polar	33892256
Fidexaban,3TMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	4463.7	Semi standard non polar	33892256
Fidexaban,3TMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	3791.9	Standard non polar	33892256
Fidexaban,3TMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	6030.5	Standard polar	33892256
Fidexaban,3TMS,isomer #5	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4421.6	Semi standard non polar	33892256
Fidexaban,3TMS,isomer #5	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	3745.7	Standard non polar	33892256
Fidexaban,3TMS,isomer #5	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	5899.2	Standard polar	33892256
Fidexaban,3TMS,isomer #6	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4480.6	Semi standard non polar	33892256
Fidexaban,3TMS,isomer #6	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	3686.2	Standard non polar	33892256
Fidexaban,3TMS,isomer #6	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	6007.7	Standard polar	33892256
Fidexaban,3TMS,isomer #7	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4417.0	Semi standard non polar	33892256
Fidexaban,3TMS,isomer #7	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O)=C2F)=C1	3869.5	Standard non polar	33892256
Fidexaban,3TMS,isomer #7	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O)=C2F)=C1	5916.0	Standard polar	33892256
Fidexaban,4TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	4347.8	Semi standard non polar	33892256
Fidexaban,4TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	3755.5	Standard non polar	33892256
Fidexaban,4TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	5550.0	Standard polar	33892256
Fidexaban,4TMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	4432.4	Semi standard non polar	33892256
Fidexaban,4TMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	3690.3	Standard non polar	33892256
Fidexaban,4TMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	5634.5	Standard polar	33892256
Fidexaban,4TMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	4353.5	Semi standard non polar	33892256
Fidexaban,4TMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	3882.0	Standard non polar	33892256
Fidexaban,4TMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	5539.2	Standard polar	33892256
Fidexaban,4TMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4402.6	Semi standard non polar	33892256
Fidexaban,4TMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	3765.2	Standard non polar	33892256
Fidexaban,4TMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	5547.2	Standard polar	33892256
Fidexaban,5TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	4365.5	Semi standard non polar	33892256
Fidexaban,5TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	3771.1	Standard non polar	33892256
Fidexaban,5TMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C3O[Si](C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C)=C2F)=C1	5212.2	Standard polar	33892256
Fidexaban,3TBDMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	4908.9	Semi standard non polar	33892256
Fidexaban,3TBDMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	4264.1	Standard non polar	33892256
Fidexaban,3TBDMS,isomer #1	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	5765.7	Standard polar	33892256
Fidexaban,3TBDMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(N)=N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	4822.7	Semi standard non polar	33892256
Fidexaban,3TBDMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(N)=N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	4191.0	Standard non polar	33892256
Fidexaban,3TBDMS,isomer #2	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(N)=N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	6263.1	Standard polar	33892256
Fidexaban,3TBDMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	4816.7	Semi standard non polar	33892256
Fidexaban,3TBDMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	4480.3	Standard non polar	33892256
Fidexaban,3TBDMS,isomer #3	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	5825.5	Standard polar	33892256
Fidexaban,3TBDMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	4905.2	Semi standard non polar	33892256
Fidexaban,3TBDMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	4401.1	Standard non polar	33892256
Fidexaban,3TBDMS,isomer #4	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O[Si](C)(C)C(C)(C)C)=C2F)=C1	5860.2	Standard polar	33892256
Fidexaban,3TBDMS,isomer #5	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4849.2	Semi standard non polar	33892256
Fidexaban,3TBDMS,isomer #5	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4336.8	Standard non polar	33892256
Fidexaban,3TBDMS,isomer #5	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	5845.9	Standard polar	33892256
Fidexaban,3TBDMS,isomer #6	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4928.4	Semi standard non polar	33892256
Fidexaban,3TBDMS,isomer #6	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4284.0	Standard non polar	33892256
Fidexaban,3TBDMS,isomer #6	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O[Si](C)(C)C(C)(C)C)=C(F)C(N(C)CC(=O)O)=C2F)=C1	5867.7	Standard polar	33892256
Fidexaban,3TBDMS,isomer #7	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4866.7	Semi standard non polar	33892256
Fidexaban,3TBDMS,isomer #7	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O)=C2F)=C1	4482.6	Standard non polar	33892256
Fidexaban,3TBDMS,isomer #7	CN1CCN=C1C1=CC=CC(OC2=NC(OC3=CC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C3O)=C(F)C(N(C)CC(=O)O)=C2F)=C1	5805.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fidexaban GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-04	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 - Fidexaban 10V, Positive-QTOF	splash10-03di-0000090000-7c72d95f461bb16ba1c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fidexaban 20V, Positive-QTOF	splash10-03fr-0000790000-d8e3a4a26d8c5db76d39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fidexaban 40V, Positive-QTOF	splash10-001r-2100920000-89ebbefea1b91564561c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fidexaban 10V, Negative-QTOF	splash10-004i-0000090000-0810d1406e152a155d05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fidexaban 20V, Negative-QTOF	splash10-0ar0-4000950000-211386a492c1267f2cb7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fidexaban 40V, Negative-QTOF	splash10-0006-9300810000-fb4760dffe248646d2d2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

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

Not Available

METLIN ID

Not Available

PubChem Compound

4322

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 Fidexaban (HMDB0252254)

MOL for HMDB0252254 (Fidexaban)

3D MOL for HMDB0252254 (Fidexaban)

3D SDF for HMDB0252254 (Fidexaban)

3D-SDF for HMDB0252254 (Fidexaban)

PDB for HMDB0252254 (Fidexaban)

3D PDB for HMDB0252254 (Fidexaban)

SMILES for HMDB0252254 (Fidexaban)

INCHI for HMDB0252254 (Fidexaban)

Structure for HMDB0252254 (Fidexaban)

3D Structure for HMDB0252254 (Fidexaban)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra