KEGG   DRUG: D03221Help
Entry
D03221                      Drug                                   

Name
Befetupitant (USAN/INN)
Formula
C29H29F6N3O2
Exact mass
565.2164
Mol weight
565.5499
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of depression
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
     Befetupitant
      D03221  Befetupitant (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
290296-68-3
PubChem: 
LigandBox: 
KCF data Show

ATOM        40
            1   C8y C    19.0400  -22.2600
            2   C8x C    19.0400  -20.8600
            3   C8y C    20.2300  -20.1600
            4   C8y C    21.4200  -20.8600
            5   C8x C    21.4200  -22.2600
            6   N5x N    20.2300  -22.9600
            7   C8y C    20.2300  -17.9900
            8   C8y C    19.0400  -17.2900
            9   C8x C    19.0400  -15.8900
            10  C8x C    20.2300  -15.1900
            11  C8x C    21.4200  -15.8900
            12  C8x C    21.4200  -17.2900
            13  N1y N    17.8500  -22.9600
            14  C1x C    17.8500  -24.3600
            15  C1x C    16.6600  -24.9900
            16  O2x O    15.4700  -24.3600
            17  C1x C    15.4700  -22.9600
            18  C1x C    16.6600  -22.2600
            19  C1a C    17.8500  -17.9900
            20  N1c N    22.6800  -20.1600
            21  C5a C    23.8700  -20.8600
            22  C1a C    22.6800  -18.8300
            23  C1d C    24.9900  -20.1600
            24  O5a O    23.8700  -22.2600
            25  C8y C    26.1800  -20.8600
            26  C8x C    27.3700  -20.1600
            27  C8y C    28.5600  -20.8600
            28  C8x C    28.5600  -22.2600
            29  C8y C    27.3700  -22.9600
            30  C8x C    26.1800  -22.2600
            31  C1a C    23.8000  -19.4600
            32  C1a C    26.1800  -19.4600
            33  C1d C    27.3700  -24.3600
            34  C1d C    29.7500  -20.1600
            35  X   F    30.9400  -19.4600
            36  X   F    29.0500  -18.9700
            37  X   F    30.4500  -21.3500
            38  X   F    27.3700  -25.6900
            39  X   F    26.0400  -24.3600
            40  X   F    28.7700  -24.3600
BOND        43
            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     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    1  13 1
            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    8  19 1
            22    4  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   23  31 1
            35   23  32 1
            36   29  33 1
            37   27  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
            41   33  38 1
            42   33  39 1
            43   33  40 1

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