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
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
Metabolizing enzyme inducer
 DG02886  CYP2C9 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)
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
Other DBs
CAS: 172673-20-0
PubChem: 340125673
ChEMBL: CHEMBL1199324
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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