KEGG   DRUG: AprepitantHelp
Entry
D02968                      Drug                                   

Name
Aprepitant (JAN/USAN/INN);
Emend (TN)
Product
Formula
C23H21F7N4O3
Exact mass
534.1502
Mol weight
534.4267
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
Antiemetic in chemotherapy-induced emesis, Antidepressant, Treatment of psychiatric conditions [substance P antagonist [neurokinin NK1 antagonist]]
Target
tachykinin receptor 1 / neurokinin-1 receptor [HSA:6869] [KO:K04222]
  Pathway
Calcium signaling pathway
Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP3A7 [HSA:1551], CYP1A2 [HSA:1544], CYP2C19 [HSA:1557]
Interaction
CYP inhibition: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP3A7 [HSA:1551]
CYP induction: CYP3A4 [HSA:1576], 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
      D02968  Aprepitant (JAN/USAN/INN)
USP drug classification [BR:br08302]
 Antiemetics
  Emetogenic Therapy Adjuncts
   Aprepitant
    D02968  Aprepitant (JAN/USAN/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/USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin / neurokinin
    tachykinin receptor 1 / neurokinin-1 receptor
     Aprepitant
      D02968  Aprepitant (JAN/USAN/INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A4
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
  CYP3A5
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
  CYP3A7
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
  CYP3A
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
 CYP inducers
  CYP2C9
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
  CYP3A
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
 CYP substrates
  CYP3A4
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
  CYP3A5
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
  CYP3A7
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
  CYP3A
   Aprepitant
    D02968  Aprepitant (JAN/USAN/INN)
Gastrointestinal agents [br08371.html]
 Antiemetic
  D02968
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D02968
BRITE hierarchy
Other DBs
CAS: 
170729-80-3
PubChem: 
DrugBank: 
LigandBox: 
NIKKAJI: 
KCF data Show

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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