KEGG   DRUG: Orvepitant maleateHelp
Entry
D09651                      Drug                                   

Name
Orvepitant maleate (USAN)
Formula
C31H35F7N4O2. C4H4O4
Exact mass
744.2758
Mol weight
744.6962
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Chemical group: 
Activity
Antixiety, Antidepressant, Neurokinin NK1 antagonist
Comment
Treatment of depression, anxiety and insomnia
Target
TACR1 (NK1R) [HSA:6869] [KO:K04222]
  Pathway
Calcium signaling pathway
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
     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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