Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:21:40 UTC

Update Date

2021-09-26 23:05:04 UTC

HMDB ID

HMDB0252469

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fostamatinib

Description

Fostamatinib, also known as R 788 compound or tavalisse, belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group. Based on a literature review a significant number of articles have been published on Fostamatinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fostamatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fostamatinib 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 05031421192D          

 40 43  0  0  0  0            999 V2000
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  7  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 10  1  0  0  0  0
 25 22  2  0  0  0  0
 26 12  1  0  0  0  0
 26 22  1  0  0  0  0
 27 17  2  0  0  0  0
 27 19  1  4  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 19  2  0  0  0  0
 29 22  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 21  2  0  0  0  0
 35  3  1  0  0  0  0
 35 15  1  0  0  0  0
 36  4  1  0  0  0  0
 36 16  1  0  0  0  0
 37  5  1  0  0  0  0
 37 18  1  0  0  0  0
 38 11  1  0  0  0  0
 39 14  1  0  0  0  0
 39 23  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  1  0  0  0  0
 40 34  2  0  0  0  0
 40 38  1  0  0  0  0
M  END

HMDB0252469
     RDKit          3D
Fostamatinib
 66 69  0  0  0  0  0  0  0  0999 V2000
    8.2165   -1.2676   -2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -0.2782   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    0.1613   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -0.3274   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.1114   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -0.4359   -0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.2647    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.4819    1.5002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.6717    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.0711    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.2617    2.6655 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -0.7043    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -1.3154    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -0.6369    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.7392   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.4078   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    0.7220   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -0.6587   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.2755   -0.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187   -1.3505   -1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098   -2.7760   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -3.3528    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2358   -3.0891    0.8155 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3824   -3.5722   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769   -1.4674    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124   -4.0033    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -0.6257   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   -1.2504   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    0.8452   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6104    1.3009   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886    1.3727   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    1.3770   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -0.8635    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.0749    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    1.5909    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    2.5580    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    3.0132    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6486    1.1320    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9187    1.6421    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846    1.0162    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809   -1.6442   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182   -0.8418   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795   -2.1304   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.0828   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -1.0530   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    1.2857    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    1.3088    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    2.4918   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -2.3261   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -3.2538   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792   -3.1439   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402   -1.2214    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -4.9521    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182    1.1940    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7979    2.3856   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436    0.7377   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716    1.6185   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    0.5720   -3.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    2.3096   -3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    1.4740    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    2.1203    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    3.4346    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    3.7600    3.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5025   -0.0504    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430    1.0430    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    1.5164    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 12 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 38  3  1  0
 33  7  1  0
 19 14  1  0
 32 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  9 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 34 60  1  0
 37 61  1  0
 37 62  1  0
 37 63  1  0
 40 64  1  0
 40 65  1  0
 40 66  1  0
M  END


  Mrv0541 05031421192D          

 40 43  0  0  0  0            999 V2000
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  7  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 10  1  0  0  0  0
 25 22  2  0  0  0  0
 26 12  1  0  0  0  0
 26 22  1  0  0  0  0
 27 17  2  0  0  0  0
 27 19  1  4  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 19  2  0  0  0  0
 29 22  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 21  2  0  0  0  0
 35  3  1  0  0  0  0
 35 15  1  0  0  0  0
 36  4  1  0  0  0  0
 36 16  1  0  0  0  0
 37  5  1  0  0  0  0
 37 18  1  0  0  0  0
 38 11  1  0  0  0  0
 39 14  1  0  0  0  0
 39 23  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  1  0  0  0  0
 40 34  2  0  0  0  0
 40 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252469

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(NC2=NC=C(F)C(N=C3NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)

> <INCHI_KEY>
GKDRMWXFWHEQQT-UHFFFAOYSA-N

> <FORMULA>
C23H26FN6O9P

> <MOLECULAR_WEIGHT>
580.4595

> <EXACT_MASS>
580.148291177

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
54.30485364052757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}imino)-2,2-dimethyl-3-oxo-2H,3H,4H,5H,6H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.0264484898756505

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.507218659763963

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4472205277349621

> <JCHEM_PKA_STRONGEST_BASIC>
3.5277195685938447

> <JCHEM_POLAR_SURFACE_AREA>
186.18999999999994

> <JCHEM_REFRACTIVITY>
150.34970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}imino)-2,2-dimethyl-3-oxo-5H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252469
     RDKit          3D
Fostamatinib
 66 69  0  0  0  0  0  0  0  0999 V2000
    8.2165   -1.2676   -2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -0.2782   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    0.1613   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -0.3274   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.1114   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -0.4359   -0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.2647    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.4819    1.5002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.6717    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.0711    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.2617    2.6655 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -0.7043    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -1.3154    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -0.6369    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.7392   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.4078   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    0.7220   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -0.6587   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.2755   -0.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187   -1.3505   -1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098   -2.7760   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -3.3528    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2358   -3.0891    0.8155 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3824   -3.5722   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769   -1.4674    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124   -4.0033    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -0.6257   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   -1.2504   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    0.8452   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6104    1.3009   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886    1.3727   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    1.3770   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -0.8635    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.0749    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    1.5909    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    2.5580    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    3.0132    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6486    1.1320    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9187    1.6421    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846    1.0162    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809   -1.6442   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182   -0.8418   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795   -2.1304   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.0828   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -1.0530   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    1.2857    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    1.3088    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    2.4918   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -2.3261   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -3.2538   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792   -3.1439   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402   -1.2214    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -4.9521    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182    1.1940    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7979    2.3856   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436    0.7377   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716    1.6185   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    0.5720   -3.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    2.3096   -3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    1.4740    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    2.1203    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    3.4346    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    3.7600    3.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5025   -0.0504    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430    1.0430    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    1.5164    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 12 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 38  3  1  0
 33  7  1  0
 19 14  1  0
 32 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  9 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 34 60  1  0
 37 61  1  0
 37 62  1  0
 37 63  1  0
 40 64  1  0
 40 65  1  0
 40 66  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  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6    7   14                                                       
CONECT    7    6   17                                                       
CONECT    8   12   15                                                       
CONECT    9   12   16                                                       
CONECT   10   13   25                                                       
CONECT   11   30   38                                                       
CONECT   12    8    9   26                                                  
CONECT   13   10   19   24                                                  
CONECT   14    6   20   39                                                  
CONECT   15    8   18   35                                                  
CONECT   16    9   18   36                                                  
CONECT   17    7   27   28                                                  
CONECT   18   15   16   37                                                  
CONECT   19   13   27   29                                                  
CONECT   20   14   28   30                                                  
CONECT   21   23   30   31                                                  
CONECT   22   25   26   29                                                  
CONECT   23    1    2   21   39                                             
CONECT   24   13                                                            
CONECT   25   10   22                                                       
CONECT   26   12   22                                                       
CONECT   27   17   19                                                       
CONECT   28   17   20                                                       
CONECT   29   19   22                                                       
CONECT   30   11   20   21                                                  
CONECT   31   21                                                            
CONECT   32   40                                                            
CONECT   33   40                                                            
CONECT   34   40                                                            
CONECT   35    3   15                                                       
CONECT   36    4   16                                                       
CONECT   37    5   18                                                       
CONECT   38   11   40                                                       
CONECT   39   14   23                                                       
CONECT   40   32   33   34   38                                             
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0252469
HETATM    1  C1  UNL     1       8.216  -1.268  -2.479  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.467  -0.278  -1.503  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.389   0.161  -0.735  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.127  -0.327  -0.899  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.027   0.111  -0.126  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.764  -0.436  -0.368  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.612  -0.265   0.391  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.604   0.482   1.500  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.515   0.672   2.260  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.328   0.071   1.892  1.00  0.00           C  
HETATM   11  F1  UNL     1      -0.785   0.262   2.666  1.00  0.00           F  
HETATM   12  C8  UNL     1       0.308  -0.704   0.753  1.00  0.00           C  
HETATM   13  N3  UNL     1      -0.917  -1.315   0.384  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.948  -0.637   0.004  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.910   0.739  -0.065  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.042   1.408  -0.477  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.218   0.722  -0.824  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.200  -0.659  -0.737  1.00  0.00           C  
HETATM   19  N4  UNL     1      -3.092  -1.276  -0.336  1.00  0.00           N  
HETATM   20  N5  UNL     1      -5.419  -1.350  -1.090  1.00  0.00           N  
HETATM   21  C14 UNL     1      -5.410  -2.776  -1.004  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.737  -3.353   0.173  1.00  0.00           O  
HETATM   23  P1  UNL     1      -7.236  -3.089   0.816  1.00  0.00           P  
HETATM   24  O3  UNL     1      -8.382  -3.572  -0.054  1.00  0.00           O  
HETATM   25  O4  UNL     1      -7.477  -1.467   1.204  1.00  0.00           O  
HETATM   26  O5  UNL     1      -7.312  -4.003   2.275  1.00  0.00           O  
HETATM   27  C15 UNL     1      -6.558  -0.626  -1.499  1.00  0.00           C  
HETATM   28  O6  UNL     1      -7.576  -1.250  -1.872  1.00  0.00           O  
HETATM   29  C16 UNL     1      -6.603   0.845  -1.507  1.00  0.00           C  
HETATM   30  C17 UNL     1      -7.610   1.301  -0.444  1.00  0.00           C  
HETATM   31  C18 UNL     1      -7.089   1.373  -2.851  1.00  0.00           C  
HETATM   32  O7  UNL     1      -5.339   1.377  -1.232  1.00  0.00           O  
HETATM   33  N6  UNL     1       1.424  -0.864   0.027  1.00  0.00           N  
HETATM   34  C19 UNL     1       5.348   1.075   0.803  1.00  0.00           C  
HETATM   35  C20 UNL     1       6.615   1.591   0.994  1.00  0.00           C  
HETATM   36  O8  UNL     1       6.835   2.558   1.956  1.00  0.00           O  
HETATM   37  C21 UNL     1       5.757   3.013   2.739  1.00  0.00           C  
HETATM   38  C22 UNL     1       7.649   1.132   0.219  1.00  0.00           C  
HETATM   39  O9  UNL     1       8.919   1.642   0.403  1.00  0.00           O  
HETATM   40  C23 UNL     1       9.785   1.016   1.328  1.00  0.00           C  
HETATM   41  H1  UNL     1       9.181  -1.644  -2.905  1.00  0.00           H  
HETATM   42  H2  UNL     1       7.618  -0.842  -3.293  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.680  -2.130  -2.040  1.00  0.00           H  
HETATM   44  H4  UNL     1       5.949  -1.083  -1.648  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.665  -1.053  -1.231  1.00  0.00           H  
HETATM   46  H6  UNL     1       1.527   1.286   3.164  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.028   1.309   0.192  1.00  0.00           H  
HETATM   48  H8  UNL     1      -3.075   2.492  -0.551  1.00  0.00           H  
HETATM   49  H9  UNL     1      -3.109  -2.326  -0.276  1.00  0.00           H  
HETATM   50  H10 UNL     1      -4.471  -3.254  -1.378  1.00  0.00           H  
HETATM   51  H11 UNL     1      -6.179  -3.144  -1.772  1.00  0.00           H  
HETATM   52  H12 UNL     1      -7.140  -1.221   2.100  1.00  0.00           H  
HETATM   53  H13 UNL     1      -7.142  -4.952   2.047  1.00  0.00           H  
HETATM   54  H14 UNL     1      -7.218   1.194   0.570  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.798   2.386  -0.691  1.00  0.00           H  
HETATM   56  H16 UNL     1      -8.544   0.738  -0.552  1.00  0.00           H  
HETATM   57  H17 UNL     1      -8.172   1.619  -2.782  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.964   0.572  -3.616  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.574   2.310  -3.138  1.00  0.00           H  
HETATM   60  H20 UNL     1       4.574   1.474   1.432  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.317   2.120   3.254  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.926   3.435   2.117  1.00  0.00           H  
HETATM   63  H23 UNL     1       6.081   3.760   3.489  1.00  0.00           H  
HETATM   64  H24 UNL     1       9.502  -0.050   1.465  1.00  0.00           H  
HETATM   65  H25 UNL     1      10.843   1.043   1.026  1.00  0.00           H  
HETATM   66  H26 UNL     1       9.723   1.516   2.328  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   44
CONECT    5    6   34   34
CONECT    6    7   45
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   10   46
CONECT   10   11   12
CONECT   12   13   33   33
CONECT   13   14   14
CONECT   14   15   19
CONECT   15   16   16   47
CONECT   16   17   48
CONECT   17   18   18   32
CONECT   18   19   20
CONECT   19   49
CONECT   20   21   27
CONECT   21   22   50   51
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   52
CONECT   26   53
CONECT   27   28   28   29
CONECT   29   30   31   32
CONECT   30   54   55   56
CONECT   31   57   58   59
CONECT   34   35   60
CONECT   35   36   38   38
CONECT   36   37
CONECT   37   61   62   63
CONECT   38   39
CONECT   39   40
CONECT   40   64   65   66
END

HMDB0252469
     RDKit          3D
Fostamatinib
 66 69  0  0  0  0  0  0  0  0999 V2000
    8.2165   -1.2676   -2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -0.2782   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    0.1613   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -0.3274   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.1114   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -0.4359   -0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.2647    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.4819    1.5002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.6717    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.0711    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.2617    2.6655 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -0.7043    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -1.3154    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -0.6369    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.7392   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.4078   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    0.7220   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -0.6587   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.2755   -0.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187   -1.3505   -1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098   -2.7760   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -3.3528    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2358   -3.0891    0.8155 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3824   -3.5722   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769   -1.4674    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124   -4.0033    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -0.6257   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   -1.2504   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    0.8452   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6104    1.3009   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886    1.3727   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    1.3770   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -0.8635    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.0749    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    1.5909    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    2.5580    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    3.0132    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6486    1.1320    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9187    1.6421    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846    1.0162    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809   -1.6442   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182   -0.8418   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795   -2.1304   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.0828   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -1.0530   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    1.2857    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    1.3088    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    2.4918   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -2.3261   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -3.2538   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792   -3.1439   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402   -1.2214    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -4.9521    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182    1.1940    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7979    2.3856   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436    0.7377   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716    1.6185   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    0.5720   -3.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743    2.3096   -3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    1.4740    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    2.1203    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    3.4346    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    3.7600    3.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5025   -0.0504    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430    1.0430    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    1.5164    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 12 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 38  3  1  0
 33  7  1  0
 19 14  1  0
 32 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  9 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 34 60  1  0
 37 61  1  0
 37 62  1  0
 37 63  1  0
 40 64  1  0
 40 65  1  0
 40 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
R 788 Compound	MeSH
R788 Compound	MeSH
Tavalisse	MeSH
R788 FREE acid	ChEMBL
R-788R-935788R935788 FREE acid	ChEMBL
{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}imino)-2,2-dimethyl-3-oxo-2H,3H,4H,5H,6H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonate	Generator

Chemical Formula

C₂₃H₂₆FN₆O₉P

Average Molecular Weight

580.4595

Monoisotopic Molecular Weight

580.148291177

IUPAC Name

{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}imino)-2,2-dimethyl-3-oxo-2H,3H,4H,5H,6H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxy}phosphonic acid

Traditional Name

[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}imino)-2,2-dimethyl-3-oxo-5H-pyrido[3,2-b][1,4]oxazin-4-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(NC2=NC=C(F)C(N=C3NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)

InChI Key

GKDRMWXFWHEQQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Methoxyanilines

Alternative Parents

Substituents

Methoxyaniline
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Halopyrimidine
Aminopyridine
Aminopyrimidine
Monoalkyl phosphate
Alkyl aryl ether
Organic phosphoric acid derivative
Aryl halide
Imidolactam
Alkyl phosphate
Pyrimidine
Pyridine
Phosphoric acid ester
Aryl fluoride
Heteroaromatic compound
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.62	ALOGPS
logP	2.03	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	3.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.19 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.35 m³·mol⁻¹	ChemAxon
Polarizability	54.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	220.336	30932474
DeepCCS	[M-H]-	217.94	30932474
DeepCCS	[M-2H]-	250.927	30932474
DeepCCS	[M+Na]+	227.153	30932474
AllCCS	[M+H]+	227.3	32859911
AllCCS	[M+H-H2O]+	225.9	32859911
AllCCS	[M+NH4]+	228.5	32859911
AllCCS	[M+Na]+	228.9	32859911
AllCCS	[M-H]-	223.6	32859911
AllCCS	[M+Na-2H]-	224.9	32859911
AllCCS	[M+HCOO]-	226.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fostamatinib	COC1=CC(NC2=NC=C(F)C(N=C3NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC	5596.2	Standard polar	33892256
Fostamatinib	COC1=CC(NC2=NC=C(F)C(N=C3NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC	3979.3	Standard non polar	33892256
Fostamatinib	COC1=CC(NC2=NC=C(F)C(N=C3NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC	4716.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fostamatinib,1TMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	4227.0	Semi standard non polar	33892256
Fostamatinib,1TMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	4278.0	Standard non polar	33892256
Fostamatinib,1TMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	6778.2	Standard polar	33892256
Fostamatinib,1TMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4119.3	Semi standard non polar	33892256
Fostamatinib,1TMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4312.9	Standard non polar	33892256
Fostamatinib,1TMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	7082.2	Standard polar	33892256
Fostamatinib,1TMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	4253.4	Semi standard non polar	33892256
Fostamatinib,1TMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	4282.2	Standard non polar	33892256
Fostamatinib,1TMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	7252.1	Standard polar	33892256
Fostamatinib,2TMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	4192.4	Semi standard non polar	33892256
Fostamatinib,2TMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	4239.7	Standard non polar	33892256
Fostamatinib,2TMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	6166.2	Standard polar	33892256
Fostamatinib,2TMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4107.2	Semi standard non polar	33892256
Fostamatinib,2TMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4171.8	Standard non polar	33892256
Fostamatinib,2TMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	6286.4	Standard polar	33892256
Fostamatinib,2TMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	4253.5	Semi standard non polar	33892256
Fostamatinib,2TMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	4160.4	Standard non polar	33892256
Fostamatinib,2TMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	6427.1	Standard polar	33892256
Fostamatinib,2TMS,isomer #4	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4148.4	Semi standard non polar	33892256
Fostamatinib,2TMS,isomer #4	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4208.7	Standard non polar	33892256
Fostamatinib,2TMS,isomer #4	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	6625.3	Standard polar	33892256
Fostamatinib,3TMS,isomer #1	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4109.5	Semi standard non polar	33892256
Fostamatinib,3TMS,isomer #1	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4090.7	Standard non polar	33892256
Fostamatinib,3TMS,isomer #1	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C)=CC(OC)=C1OC	5716.6	Standard polar	33892256
Fostamatinib,3TMS,isomer #2	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	4232.1	Semi standard non polar	33892256
Fostamatinib,3TMS,isomer #2	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	4093.9	Standard non polar	33892256
Fostamatinib,3TMS,isomer #2	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)=CC(OC)=C1OC	5855.0	Standard polar	33892256
Fostamatinib,3TMS,isomer #3	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4150.1	Semi standard non polar	33892256
Fostamatinib,3TMS,isomer #3	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4045.4	Standard non polar	33892256
Fostamatinib,3TMS,isomer #3	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	5906.0	Standard polar	33892256
Fostamatinib,4TMS,isomer #1	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	4153.9	Semi standard non polar	33892256
Fostamatinib,4TMS,isomer #1	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	3954.5	Standard non polar	33892256
Fostamatinib,4TMS,isomer #1	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C)=N2)[Si](C)(C)C)=CC(OC)=C1OC	5375.7	Standard polar	33892256
Fostamatinib,1TBDMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	4409.1	Semi standard non polar	33892256
Fostamatinib,1TBDMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	4490.4	Standard non polar	33892256
Fostamatinib,1TBDMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	6830.7	Standard polar	33892256
Fostamatinib,1TBDMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4299.5	Semi standard non polar	33892256
Fostamatinib,1TBDMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4501.8	Standard non polar	33892256
Fostamatinib,1TBDMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	6966.9	Standard polar	33892256
Fostamatinib,1TBDMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)=CC(OC)=C1OC	4432.9	Semi standard non polar	33892256
Fostamatinib,1TBDMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)=CC(OC)=C1OC	4495.9	Standard non polar	33892256
Fostamatinib,1TBDMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)=CC(OC)=C1OC	7088.9	Standard polar	33892256
Fostamatinib,2TBDMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	4518.5	Semi standard non polar	33892256
Fostamatinib,2TBDMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	4582.2	Standard non polar	33892256
Fostamatinib,2TBDMS,isomer #1	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)=CC(OC)=C1OC	6285.7	Standard polar	33892256
Fostamatinib,2TBDMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4433.5	Semi standard non polar	33892256
Fostamatinib,2TBDMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4509.7	Standard non polar	33892256
Fostamatinib,2TBDMS,isomer #2	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C([NH]3)N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	6260.2	Standard polar	33892256
Fostamatinib,2TBDMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)=CC(OC)=C1OC	4593.7	Semi standard non polar	33892256
Fostamatinib,2TBDMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)=CC(OC)=C1OC	4530.5	Standard non polar	33892256
Fostamatinib,2TBDMS,isomer #3	COC1=CC(NC2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)=CC(OC)=C1OC	6374.7	Standard polar	33892256
Fostamatinib,2TBDMS,isomer #4	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4504.3	Semi standard non polar	33892256
Fostamatinib,2TBDMS,isomer #4	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	4516.6	Standard non polar	33892256
Fostamatinib,2TBDMS,isomer #4	COC1=CC(N(C2=NC=C(F)C(N=C3C=CC4=C(N(COP(=O)(O)O)C(=O)C(C)(C)O4)N3[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	6419.2	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 - Fostamatinib 10V, Positive-QTOF	splash10-001i-0000090000-23ebd85a5d96bfbc3b52	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 20V, Positive-QTOF	splash10-001i-1000090000-3b740a34def25351a64c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 40V, Positive-QTOF	splash10-0ff9-0629000000-0c74cf7aa27895793331	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 10V, Negative-QTOF	splash10-004i-2000090000-a3ba42e7f8da38830e4b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 20V, Negative-QTOF	splash10-004i-9100030000-9288838ff51180fdbe94	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 40V, Negative-QTOF	splash10-004i-9202000000-6539073d24303037811e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 10V, Positive-QTOF	splash10-001i-0000390000-8740c8917271dd768c56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 20V, Positive-QTOF	splash10-001i-0000960000-a31a696e8e64e70fc4a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 40V, Positive-QTOF	splash10-014i-1002900000-bcd930f0b928b30d9de5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 10V, Negative-QTOF	splash10-004i-0000090000-28edb9aed79aae34d26a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 20V, Negative-QTOF	splash10-004i-9000000000-ca30e71e114ea6673088	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostamatinib 40V, Negative-QTOF	splash10-004i-9000100000-39c315332c306234c887	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

DB12010

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9846198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fostamatinib

METLIN ID

Not Available

PubChem Compound

11671467

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 Fostamatinib (HMDB0252469)

MOL for HMDB0252469 (Fostamatinib)

3D MOL for HMDB0252469 (Fostamatinib)

3D SDF for HMDB0252469 (Fostamatinib)

3D-SDF for HMDB0252469 (Fostamatinib)

PDB for HMDB0252469 (Fostamatinib)

3D PDB for HMDB0252469 (Fostamatinib)

SMILES for HMDB0252469 (Fostamatinib)

INCHI for HMDB0252469 (Fostamatinib)

Structure for HMDB0252469 (Fostamatinib)

3D Structure for HMDB0252469 (Fostamatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra