KEGG   DRUG: D09651Help
Entry
D09651                      Drug                                   

Name
Orvepitant maleate (USAN)
Formula
C31H35F7N4O2. C4H4O4
Exact mass
744.2758
Mol weight
744.6962
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of depression, anxiety and insomnia
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 [HSA:6869] [KO:K04222]
     Orvepitant
      D09651  Orvepitant maleate (USAN)
BRITE hierarchy
Other DBs
CAS: 
579475-24-4
PubChem: 
LigandBox: 
KCF data Show

ATOM        52
            1   C2b C    35.2200  -26.0434
            2   C2b C    36.8921  -26.0434
            3   C6a C    37.5888  -27.2501
            4   O6a O    38.9820  -27.2501
            5   C6a C    34.5233  -27.2501
            6   O6a O    33.1300  -27.2501
            7   O6a O    36.9016  -28.4400
            8   O6a O    35.2104  -28.4400
            9   C8y C    27.8600  -23.1000
            10  C8x C    27.8600  -24.5000
            11  C8y C    29.0500  -25.2000
            12  C8x C    30.3100  -24.5000
            13  C8y C    30.3100  -23.1000
            14  C8x C    29.0500  -22.4000
            15  C1d C    31.5000  -22.4000
            16  X   F    30.8000  -21.2100
            17  X   F    32.2000  -23.5900
            18  X   F    32.7600  -21.7000
            19  C1d C    29.0500  -26.6000
            20  X   F    30.4500  -26.6000
            21  X   F    27.6500  -26.6000
            22  X   F    29.0500  -28.0000
            23  C1c C    26.6700  -22.4000
            24  N1c N    25.4800  -23.1000
            25  C1a C    26.6700  -21.0000
            26  C5a C    24.2900  -22.4000
            27  C1a C    25.4800  -24.5000
            28  N1y N    23.1000  -23.1000
            29  O5a O    24.2900  -21.0000
            30  C1y C    21.9100  -22.4000
            31  C1x C    20.6500  -23.1000
            32  C1y C    20.6500  -24.5000
            33  C1x C    21.8400  -25.2000
            34  C1x C    23.1000  -24.5000
            35  C8y C    21.9100  -21.0000
            36  C8x C    23.1000  -20.3000
            37  C8x C    23.1000  -18.9000
            38  C8y C    21.9100  -18.2000
            39  C8x C    20.6500  -18.9000
            40  C8y C    20.6500  -20.3000
            41  C1a C    19.4600  -21.0000
            42  X   F    21.9100  -16.8000
            43  N1y N    19.4600  -25.2000
            44  C1x C    18.2700  -24.5000
            45  C1y C    17.0100  -25.2000
            46  N1y N    17.0100  -26.6000
            47  C1x C    18.2000  -27.3000
            48  C1x C    19.4600  -26.6000
            49  C1x C    15.6800  -24.7800
            50  C1x C    14.8400  -25.9000
            51  C5x C    15.6800  -27.0200
            52  O5x O    15.2600  -28.3500
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     1   5 1
            5     5   6 1
            6     3   7 1
            7     5   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18   11  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22    9  23 1
            23   23  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   24  27 1
            27   26  28 1
            28   26  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   28  34 1
            35   30  35 1 #Down
            36   35  36 2
            37   36  37 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   35  40 1
            42   40  41 1
            43   38  42 1
            44   32  43 1 #Down
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   43  48 1
            51   45  49 1
            52   49  50 1
            53   50  51 1
            54   46  51 1
            55   51  52 2

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