KEGG   DRUG: D06317Help
Entry
D06317                      Drug                                   

Name
Vofopitant dihydrochloride (USAN)
Formula
C21H23F3N6O. 2HCl
Exact mass
504.1419
Mol weight
505.364
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Anti-emetic [tachykinin NK1 receptor antagonist]
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
     Vofopitant
      D06317  Vofopitant dihydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 
168266-51-1
PubChem: 
LigandBox: 
KCF data Show

ATOM        33
            1   C1y C    18.8400  -20.1192
            2   C1x C    18.8400  -21.5217
            3   C1x C    17.6478  -22.2230
            4   C1x C    16.3855  -21.5217
            5   N1x N    16.3855  -20.1192
            6   C1y C    17.6478  -19.4179
            7   C8y C    17.6478  -18.0153
            8   N1b N    20.0322  -19.4179
            9   C1b C    21.2243  -20.1192
            10  C8y C    22.4165  -19.4179
            11  C8y C    22.4165  -18.0153
            12  C8x C    23.6788  -17.3141
            13  C8x C    24.8710  -18.0153
            14  C8y C    24.8710  -19.4179
            15  C8x C    23.6788  -20.1192
            16  O2a O    21.2243  -17.3141
            17  N4y N    26.0632  -20.1192
            18  N5x N    26.4907  -21.4550
            19  N5x N    27.8933  -21.4611
            20  N5x N    28.3325  -20.1291
            21  C8y C    27.2014  -19.2998
            22  C1d C    27.2014  -17.8972
            23  X   F    27.2014  -16.4947
            24  X   F    25.7828  -17.8974
            25  X   F    28.5876  -17.8969
            26  C1a C    21.2243  -15.9115
            27  C8x C    18.8652  -17.3126
            28  C8x C    18.8653  -15.9126
            29  C8x C    17.6529  -15.2125
            30  C8x C    16.4355  -15.9152
            31  C8x C    16.4354  -17.3152
            32  X   Cl   31.7435  -19.9789
            33  X   Cl   31.7435  -19.9789
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     1   8 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
            28   16  26 1
            29    7  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34    7  31 1
BRACKET     1    29.9600  -20.7200   29.9600  -19.0400
            1    32.6200  -19.0400   32.6200  -20.7200
            1  2
 ORIGINAL  1   32
 REPEAT    1   33

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