KEGG   DRUG: Aprepitant
Entry
D02968                      Drug                                   

Name
Aprepitant (JAN/USP/INN);
Emend (TN);
Cinvanti (TN)
Product
  Generic
Formula
C23H21F7N4O3
Exact mass
534.1502
Mol weight
534.4267
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
Same as: C21555
Therapeutic category: 2391
ATC code: A04AD12
Chemical structure group: DG00066
Product (DG00066): D02968<JP/US> D06597<JP/US>
Efficacy
Anti-emetic, Antidepressant, Antipsychotic, Neurokinin NK1 antagonist
Comment
Antiemetic in chemotherapy-induced emesis, Treatment of psychiatric conditions
Target
TACR1 (NK1R) [HSA:6869] [KO:K04222]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP induction: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
CYP inhibition: CYP3A4 [HSA:1576]
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
      D02968  Aprepitant (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antiemetics
  Emetogenic Therapy Adjuncts
   Aprepitant
    D02968  Aprepitant (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   239  Miscellaneous
    2391  Antiemetics
     D02968  Aprepitant (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin
    TACR1 (NK1R)
     D02968  Aprepitant (JAN/USP/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D02968
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D02968
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D02968
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02968
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02968
Prodrugs [br08324.html]
 D02968
Other DBs
CAS: 170729-80-3
PubChem: 17397125
ChEBI: 499361
ChEMBL: CHEMBL1471
DrugBank: DB00673
PDB-CCD: GBQ[PDBj]
LigandBox: D02968
NIKKAJI: J1.059.639D
LinkDB
KCF data

ATOM        37
            1   C1y C    26.7027  -16.6589
            2   C1y C    25.5120  -17.3466
            3   C8y C    30.2967  -17.3537
            4   C8x C    30.2967  -18.7531
            5   C8y C    31.5086  -19.4529
            6   C8x C    32.7207  -18.7531
            7   C8y C    32.7207  -17.3537
            8   C8x C    31.5086  -16.6539
            9   C1d C    33.9513  -16.6429
            10  C1d C    31.5086  -20.8521
            11  X   F    31.5086  -22.2516
            12  X   F    30.0868  -20.8521
            13  X   F    32.8857  -20.8521
            14  X   F    35.1632  -15.9432
            15  X   F    33.2523  -15.4325
            16  X   F    34.6518  -17.8561
            17  C1c C    29.0848  -16.6539
            18  O2a O    27.8897  -17.3441
            19  C1a C    29.0847  -15.2546
            20  O2x O    26.7025  -15.2593
            21  C1x C    25.4905  -14.5599
            22  C1x C    24.2998  -15.2476
            23  N1y N    24.3000  -16.6470
            24  C8y C    25.5120  -18.7529
            25  C8x C    24.3200  -19.4415
            26  C8x C    24.3203  -20.8409
            27  C8y C    25.5324  -21.5404
            28  C8x C    26.7245  -20.8518
            29  C8x C    26.7242  -19.4524
            30  X   F    25.5326  -22.9515
            31  C1b C    23.0670  -17.3537
            32  C8y C    21.8550  -16.6539
            33  N4x N    21.8548  -15.2314
            34  C8y C    20.5018  -14.7919
            35  N4x N    19.6658  -15.9428
            36  N5x N    20.5020  -17.0936
            37  O5x O    20.0727  -13.4727
BOND        40
            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

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