KEGG   COMPOUND: C21555
Entry
C21555                      Compound                               
Name
Aprepitant
Formula
C23H21F7N4O3
Exact mass
534.1502
Mol weight
534.4267
Structure
Remark
Same as: D02968
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)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01762  Antiemetic
   DG00066  Aprepitant
    D02968  Aprepitant
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00066  Aprepitant
     D02968  Aprepitant
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00066  Aprepitant
     D02968  Aprepitant
 Metabolizing enzyme inducer
  DG02886  CYP2C9 inducer
   DG00066  Aprepitant
    D02968  Aprepitant
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    DG00066  Aprepitant
     D02968  Aprepitant
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
Prodrugs [br08324.html]
 C21555
Other DBs
CAS: 170729-80-3
PubChem: 336445193
PDB-CCD: GBQ[PDBj]
LinkDB
KCF data

ATOM        37
            1   C1y C    17.9527  -14.6289
            2   C1y C    16.7620  -15.3166
            3   C8y C    21.5467  -15.3237
            4   C8x C    21.5467  -16.7231
            5   C8y C    22.7586  -17.4229
            6   C8x C    23.9707  -16.7231
            7   C8y C    23.9707  -15.3237
            8   C8x C    22.7586  -14.6239
            9   C1d C    25.2013  -14.6129
            10  C1d C    22.7586  -18.8221
            11  X   F    22.7586  -20.2216
            12  X   F    21.3368  -18.8221
            13  X   F    24.1357  -18.8221
            14  X   F    26.4132  -13.9132
            15  X   F    24.5023  -13.4025
            16  X   F    25.9018  -15.8261
            17  C1c C    20.3348  -14.6239
            18  O2a O    19.1397  -15.3141
            19  C1a C    20.3347  -13.2246
            20  O2x O    17.9525  -13.2293
            21  C1x C    16.7405  -12.5299
            22  C1x C    15.5498  -13.2176
            23  N1y N    15.5500  -14.6170
            24  C8y C    16.7620  -16.7229
            25  C8x C    15.5700  -17.4115
            26  C8x C    15.5703  -18.8109
            27  C8y C    16.7824  -19.5104
            28  C8x C    17.9745  -18.8218
            29  C8x C    17.9742  -17.4224
            30  X   F    16.7826  -20.9215
            31  C1b C    14.3170  -15.3237
            32  C8y C    13.1050  -14.6239
            33  N4x N    13.1048  -13.2014
            34  C8y C    11.7518  -12.7619
            35  N4x N    10.9158  -13.9128
            36  N5x N    11.7520  -15.0636
            37  O5x O    11.3227  -11.4427
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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