KEGG   DRUG: D06597Help
Entry
D06597                      Drug                                   

Name
Fosaprepitant meglumine (JAN);
Fosaprepitant dimeglumine (USAN);
Proemend (TN)
Product
Formula
C23H22F7N4O6P. (C7H17NO5)2
Exact mass
1004.3379
Mol weight
1004.8337
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Anti-emetic
Remark
Therapeutic category: 
ATC code: 
Drug group: 
Comment
Prodrug, active substance: Aprepitant [DR:D02968]
Target
tachykinin receptor 1 / neurokinin-1 antagonist [HSA:6869] [KO:K04222]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP3A7 [HSA:1551]
CYP induction: CYP2C9 [HSA:1559]
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A04 ANTIEMETICS AND ANTINAUSEANTS
   A04A ANTIEMETICS AND ANTINAUSEANTS
    A04AD Other antiemetics
     A04AD12 Aprepitant
      D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   239  Miscellaneous
    2391  Antiemetics
     D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin / neurokinin
    tachykinin receptor 1 / neurokinin-1 receptor
     Fosaprepitant
      D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP3A4
   Aprepitant
    D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
  CYP3A5
   Aprepitant
    D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
  CYP3A7
   Aprepitant
    D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
 Inhbitors
  CYP3A4
   Aprepitant
    D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
  CYP3A5
   Aprepitant
    D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
  CYP3A7
   Aprepitant
    D06597  Fosaprepitant meglumine (JAN); Fosaprepitant dimeglumine (USAN)
BRITE hierarchy
Other DBs
CAS: 
265121-04-8
PubChem: 
LigandBox: 
KCF data Show

ATOM        67
            1   C1y C    49.9427  -15.8889
            2   C1y C    48.7520  -16.5766
            3   C8y C    53.5367  -16.5837
            4   C8x C    53.5367  -17.9831
            5   C8y C    54.7486  -18.6829
            6   C8x C    55.9607  -17.9831
            7   C8y C    55.9607  -16.5837
            8   C8x C    54.7486  -15.8839
            9   C1d C    57.1913  -15.8729
            10  C1d C    54.7486  -20.0821
            11  X   F    54.7486  -21.4816
            12  X   F    53.3268  -20.0821
            13  X   F    56.1257  -20.0821
            14  X   F    58.4032  -15.1732
            15  X   F    56.4923  -14.6625
            16  X   F    57.8918  -17.0861
            17  C1c C    52.3248  -15.8839
            18  O2a O    51.1297  -16.5741
            19  C1a C    52.3247  -14.4846
            20  O2x O    49.9425  -14.4893
            21  C1x C    48.7305  -13.7899
            22  C1x C    47.5398  -14.4776
            23  N1y N    47.5400  -15.8770
            24  C8y C    48.7520  -17.9829
            25  C8x C    47.5600  -18.6715
            26  C8x C    47.5603  -20.0709
            27  C8y C    48.7724  -20.7704
            28  C8x C    49.9645  -20.0818
            29  C8x C    49.9642  -18.6824
            30  X   F    48.7726  -22.1815
            31  C1b C    46.3070  -16.5837
            32  C8y C    45.0950  -15.8839
            33  N4x N    45.0948  -14.4614
            34  C8y C    43.7418  -14.0219
            35  N4y N    42.9058  -15.1728
            36  N5x N    43.7420  -16.3236
            37  O5x O    43.3127  -12.7027
            38  P1b P    41.5101  -15.1730
            39  O1c O    40.1101  -15.1730
            40  O1c O    41.5102  -16.5900
            41  O1c O    41.5100  -13.7900
            42  C1a C    35.3936  -20.4602
            43  N1b N    36.6047  -19.7614
            44  C1b C    37.8159  -20.4602
            45  C1c C    39.0269  -19.7614
            46  C1c C    40.2381  -20.4602
            47  C1c C    41.4493  -19.7614
            48  C1c C    42.6604  -20.4602
            49  C1b C    43.8715  -19.8080
            50  O1a O    45.0828  -20.5067
            51  O1a O    39.0269  -18.3639
            52  O1a O    40.2381  -21.8576
            53  O1a O    41.4493  -18.3639
            54  O1a O    42.6604  -21.9041
            55  C1a C    35.3936  -20.4602
            56  N1b N    36.6047  -19.7614
            57  C1b C    37.8159  -20.4602
            58  C1c C    39.0269  -19.7614
            59  C1c C    40.2381  -20.4602
            60  O1a O    40.2381  -21.8576
            61  C1c C    41.4493  -19.7614
            62  C1c C    42.6604  -20.4602
            63  C1b C    43.8715  -19.8080
            64  O1a O    45.0828  -20.5067
            65  O1a O    42.6604  -21.9041
            66  O1a O    41.4493  -18.3639
            67  O1a O    39.0269  -18.3639
BOND        68
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 1
            13    9  14 1
            14    9  15 1
            15    9  16 1
            16    3  17 1
            17   17  18 1
            18   17  19 1 #Down
            19    1  18 1 #Down
            20    1  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    2  23 1
            25    2  24 1 #Down
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   32  36 2
            40   34  37 2
            41   35  38 1
            42   38  39 2
            43   38  40 1
            44   38  41 1
            45   47  48 1
            46   44  45 1
            47   48  49 1
            48   49  50 1
            49   45  46 1
            50   45  51 1 #Down
            51   43  44 1
            52   46  52 1 #Down
            53   46  47 1
            54   47  53 1 #Down
            55   42  43 1
            56   48  54 1 #Up
            57   61  62 1
            58   57  58 1
            59   62  63 1
            60   63  64 1
            61   58  59 1
            62   58  67 1 #Down
            63   56  57 1
            64   59  60 1 #Down
            65   59  61 1
            66   61  66 1 #Down
            67   55  56 1
            68   62  65 1 #Up
BRACKET     1    33.6700  -22.4000   33.6700  -17.8500
            1    46.3400  -17.8500   46.3400  -22.4000
            1  2
 ORIGINAL  1   42  43  44  45  46  52  47  48  49  50  54  53  51
 REPEAT    1   55  56  57  58  59  60  61  62  63  64  65  66  67

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