KEGG   DRUG: Casopitant mesylate
Entry
D06574                      Drug                                   
Name
Casopitant mesylate (USAN)
Formula
C30H35F7N4O2. CH4SO3
Exact mass
712.2529
Mol weight
712.72
Structure
Simcomp
Class
Gastrointestinal agent
 DG01762  Antiemetic
Remark
ATC code: A04AD13
Efficacy
Antianxiety, Antidepressant, Anti-emetic, Neurokinin NK1 antagonist
Comment
Treatment of unipolar depression, anxiety, and insomnia disorders, Prevention and treatment of nausea and vomiting, Treatment of functional dyspepsia, irritable bowel syndrome, gastroesophageal reflux disease, and overactive bladder disease
Target
TACR1 (NK1R) [HSA:6869] [KO:K04222]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
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
     A04AD13 Casopitant
      D06574  Casopitant mesylate (USAN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01762  Antiemetic
   D06574  Casopitant mesylate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin
    TACR1 (NK1R)
     D06574  Casopitant mesylate (USAN)
Other DBs
CAS: 414910-30-8
PubChem: 47208230
LigandBox: D06574
KCF data

ATOM        48
            1   C8x C    14.0689  -12.3190
            2   C8y C    14.0689  -13.7189
            3   C8y C    15.2588  -14.4189
            4   C8x C    16.5187  -13.7189
            5   C8x C    16.5187  -12.3190
            6   C8y C    15.2588  -11.6190
            7   C1y C    15.2588  -15.8188
            8   C1x C    14.0689  -16.5188
            9   C1y C    14.0689  -17.9187
            10  C1x C    15.2588  -18.6186
            11  C1x C    16.5187  -17.9187
            12  N1y N    16.5187  -16.5188
            13  N1y N    12.8790  -18.6186
            14  C1x C    11.6890  -17.9187
            15  C1x C    10.4291  -18.6186
            16  N1y N    10.4291  -20.0185
            17  C1x C    11.6190  -20.7185
            18  C1x C    12.8790  -20.0185
            19  C5a C     9.2392  -20.7185
            20  C1a C     8.0492  -20.0185
            21  O5a O     9.2392  -22.1184
            22  C1a C    12.8790  -14.4189
            23  X   F    15.2588  -10.2191
            24  C5a C    17.7087  -15.8188
            25  N1c N    18.8986  -16.5188
            26  O5a O    17.7087  -14.4189
            27  C1c C    20.0885  -15.8188
            28  C1a C    18.8986  -17.9187
            29  C8y C    21.2784  -16.5188
            30  C1a C    20.0885  -14.4189
            31  C8x C    21.2784  -17.9187
            32  C8y C    22.5384  -18.6186
            33  C8x C    23.7283  -17.9187
            34  C8y C    23.7283  -16.5188
            35  C8x C    22.5384  -15.8188
            36  C1d C    24.9182  -15.8188
            37  C1d C    22.5384  -20.0185
            38  X   F    22.5384  -21.4185
            39  X   F    23.9383  -20.0185
            40  X   F    21.1385  -20.0185
            41  X   F    26.1782  -15.1188
            42  X   F    24.2183  -14.6289
            43  X   F    25.6182  -17.0087
            44  O1d O    27.7881  -18.6186
            45  S4a S    27.7881  -20.0185
            46  C1a C    26.3881  -20.0185
            47  O1d O    29.1880  -20.0185
            48  O1d O    27.7881  -21.4185
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   3 1 #Down
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    9  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   19  21 2
            24    2  22 1
            25    6  23 1
            26   12  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   25  28 1
            31   27  29 1
            32   27  30 1 #Down
            33   29  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   29  35 1
            39   34  36 1
            40   32  37 1
            41   37  38 1
            42   37  39 1
            43   37  40 1
            44   36  41 1
            45   36  42 1
            46   36  43 1
            47   44  45 2
            48   45  46 1
            49   45  47 1
            50   45  48 2

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Drug (1)   
   LigandBox (1)   
Chemical substance (1)   
   PubChem (1)   
All databases (2)   

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