KEGG   DRUG: Fosaprepitant dimeglumineHelp
Entry
D06597                      Drug                                   

Name
Fosaprepitant dimeglumine (USAN);
Fosaprepitant meglumine (JAN);
Proemend (TN)
Product
Formula
C23H22F7N4O6P. (C7H17NO5)2
Exact mass
1004.3379
Mol weight
1004.8337
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Gastrointestinal agent
 DG01762  Antiemetic
Cyp substrate
 DG01633  CYP3A4 substrate
Cyp inhibitor
 DG01522  CYP3A4 inhibitor
 DG01915  CYP3A5 ihibitor
Remark
Therapeutic category: 
ATC code: 
Chemical group: 
Activity
Anti-emetic
Comment
Active form of prodrug: Aprepitant [DR:D02968]
Target
tachykinin receptor 1 / neurokinin-1 [HSA:6869] [KO:K04222]
  Pathway
Calcium signaling pathway
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 dimeglumine (USAN)
USP drug classification [BR:br08302]
 Antiemetics
  Emetogenic Therapy Adjuncts
   Aprepitant
    D06597  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 dimeglumine (USAN); Fosaprepitant meglumine (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin / neurokinin
    tachykinin receptor 1 / neurokinin-1 receptor
     Fosaprepitant
      D06597  Fosaprepitant dimeglumine (USAN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A4
   Aprepitant
    D06597  Fosaprepitant dimeglumine (USAN)
  CYP3A5
   Aprepitant
    D06597  Fosaprepitant dimeglumine (USAN)
  CYP3A7
   Aprepitant
    D06597  Fosaprepitant dimeglumine (USAN)
  CYP3A
   Fosaprepitant
    D06597  Fosaprepitant dimeglumine (USAN)
 CYP substrates
  CYP3A4
   Aprepitant
    D06597  Fosaprepitant dimeglumine (USAN)
  CYP3A5
   Aprepitant
    D06597  Fosaprepitant dimeglumine (USAN)
  CYP3A7
   Aprepitant
    D06597  Fosaprepitant dimeglumine (USAN)
  CYP3A
   Aprepitant
    D06597  Fosaprepitant dimeglumine (USAN)
Gastrointestinal agents [br08371.html]
 Antiemetic
  D06597
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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