KEGG   DRUG: Fosaprepitant
Entry
D10895                      Drug                                   
Name
Fosaprepitant (INN)
Formula
C23H22F7N4O6P
Exact mass
614.1165
Mol weight
614.4066
Structure
Simcomp
Class
Gastrointestinal agent
 DG01762  Antiemetic
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Metabolizing enzyme inducer
 DG02886  CYP2C9 inducer
 DG02853  CYP3A/CYP3A4 inducer
  DG01635  CYP3A4 inducer
Remark
ATC code: A04AD12
Chemical structure group: DG00066
Product (DG00066): D02968<JP/US> D06597<JP/US>
Efficacy
Anti-emetic, Neurokinin NK1 antagonist
Comment
Active form of prodrug: Aprepitant [DR:D02968]
Target
TACR1 (NK1R) [HSA:6869] [KO:K04222]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
CYP induction: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
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
      D10895  Fosaprepitant (INN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01762  Antiemetic
   DG00066  Aprepitant
    D10895  Fosaprepitant
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00066  Aprepitant
     D10895  Fosaprepitant
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00066  Aprepitant
     D10895  Fosaprepitant
 Metabolizing enzyme inducer
  DG02886  CYP2C9 inducer
   DG00066  Aprepitant
    D10895  Fosaprepitant
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    DG00066  Aprepitant
     D10895  Fosaprepitant
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin
    TACR1 (NK1R)
     D10895  Fosaprepitant (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10895
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01762  Antiemetic
   DG00066  Aprepitant
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00066  Aprepitant
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00066  Aprepitant
 Metabolizing enzyme inducer
  DG02886  CYP2C9 inducer
   DG00066  Aprepitant
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    DG00066  Aprepitant
Other DBs
CAS: 172673-20-0
PubChem: 340125673
LinkDB
KCF data

ATOM        41
            1   C1y C    22.7127  -14.5589
            2   C1y C    21.5220  -15.2466
            3   C8y C    26.3067  -15.2537
            4   C8x C    26.3067  -16.6531
            5   C8y C    27.5186  -17.3529
            6   C8x C    28.7307  -16.6531
            7   C8y C    28.7307  -15.2537
            8   C8x C    27.5186  -14.5539
            9   C1d C    29.9613  -14.5429
            10  C1d C    27.5186  -18.7521
            11  X   F    27.5186  -20.1516
            12  X   F    26.0968  -18.7521
            13  X   F    28.8957  -18.7521
            14  X   F    31.1732  -13.8432
            15  X   F    29.2623  -13.3325
            16  X   F    30.6618  -15.7561
            17  C1c C    25.0948  -14.5539
            18  O2a O    23.8997  -15.2441
            19  C1a C    25.0947  -13.1546
            20  O2x O    22.7125  -13.1593
            21  C1x C    21.5005  -12.4599
            22  C1x C    20.3098  -13.1476
            23  N1y N    20.3100  -14.5470
            24  C8y C    21.5220  -16.6529
            25  C8x C    20.3300  -17.3415
            26  C8x C    20.3303  -18.7409
            27  C8y C    21.5424  -19.4404
            28  C8x C    22.7345  -18.7518
            29  C8x C    22.7342  -17.3524
            30  X   F    21.5426  -20.8515
            31  C1b C    19.0770  -15.2537
            32  C8y C    17.8650  -14.5539
            33  N4x N    17.8648  -13.1314
            34  C8y C    16.5118  -12.6919
            35  N4y N    15.6758  -13.8428
            36  N5x N    16.5120  -14.9936
            37  O5x O    16.0827  -11.3727
            38  P1b P    14.2801  -13.8430
            39  O1c O    12.8801  -13.8430
            40  O1c O    14.2802  -15.2600
            41  O1c O    14.2800  -12.4600
BOND        44
            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

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