KEGG   DRUG: D06293Help
Entry
D06293                      Drug                                   

Name
Vestipitant mesylate (USAN)
Formula
C23H24F7N3O. CH4SO3
Exact mass
587.1689
Mol weight
587.5506
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antidepressant / anti-anxiety;
Prevention of nausea and vomiting;
Used in the treatment of functional dyspepsia, irritable bowel syndrome and GERD
Target
tachykinin receptor 1 / neurokinin-1 antagonist [HSA:6869] [KO:K04222]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin / neurokinin
    tachykinin receptor 1 / neurokinin-1 receptor
     Vestipitant
      D06293  Vestipitant mesylate (USAN)
BRITE hierarchy
Other DBs
CAS: 
334476-64-1
PubChem: 
KCF data Show

ATOM        39
            1   C8x C    13.0200  -13.2300
            2   C8y C    13.0200  -14.6300
            3   C8y C    14.2100  -15.3300
            4   C8x C    15.4700  -14.6300
            5   C8x C    15.4700  -13.2300
            6   C8y C    14.2100  -12.5300
            7   C1y C    14.2100  -16.7300
            8   C1x C    13.0200  -17.4300
            9   N1x N    13.0200  -18.8300
            10  C1x C    14.2100  -19.5300
            11  C1x C    15.4700  -18.8300
            12  N1y N    15.4700  -17.4300
            13  X   F    14.2100  -11.1300
            14  C1a C    11.8300  -15.3300
            15  C5a C    16.6600  -16.7300
            16  N1c N    17.9200  -17.4300
            17  C1c C    19.1100  -16.7300
            18  C8y C    20.3000  -17.4300
            19  O5a O    16.6600  -15.3300
            20  C1a C    19.1100  -15.3300
            21  C1a C    17.9200  -18.8300
            22  C8x C    20.3000  -18.8300
            23  C8y C    21.5600  -19.5300
            24  C8x C    22.7500  -18.8300
            25  C8y C    22.7500  -17.4300
            26  C8x C    21.5600  -16.7300
            27  C1d C    23.9400  -16.7300
            28  X   F    25.2000  -16.0300
            29  X   F    23.2400  -15.5400
            30  X   F    24.6400  -17.9200
            31  C1d C    21.5600  -20.9300
            32  X   F    21.5600  -22.3300
            33  X   F    22.9600  -20.9300
            34  X   F    20.1600  -20.9300
            35  S4a S    28.7700  -18.0600
            36  O1d O    30.1700  -18.0600
            37  O1d O    27.3700  -18.0600
            38  O1d O    28.7700  -16.6600
            39  C1a C    28.7700  -19.4600
BOND        40
            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    6  13 1
            15    2  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 2
            21   17  20 1 #Down
            22   16  21 1
            23   18  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   18  26 1
            29   25  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   31  33 1
            36   31  34 1
            37   35  36 2
            38   35  37 2
            39   35  38 1
            40   35  39 1

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