KEGG   DRUG: D08988Help
Entry
D08988                      Drug                                   

Name
Rolapitant hydrochloride (USAN)
Formula
C25H26F6N2O2. HCl. H2O
Exact mass
554.1771
Mol weight
554.9528
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Prevention of nausea and vomiting
Target
tachykinin receptor 1 / neurokinin-1 receptor 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
     Rolapitant
      D08988  Rolapitant hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 
914462-92-3
PubChem: 
LigandBox: 
KCF data Show

ATOM        37
            1   C8x C    21.5600  -22.5400
            2   C8y C    21.5600  -21.1400
            3   C8x C    22.7500  -20.4400
            4   C8y C    23.9400  -21.1400
            5   C8x C    23.9400  -22.5400
            6   C8y C    22.7500  -23.2400
            7   C1d C    22.7500  -24.6400
            8   X   F    22.7500  -26.0400
            9   X   F    21.3500  -24.6400
            10  X   F    24.0800  -24.6400
            11  C1d C    25.2000  -20.4400
            12  X   F    26.3900  -19.7400
            13  X   F    24.5000  -19.2500
            14  X   F    25.9000  -21.7000
            15  C1c C    20.3000  -20.4400
            16  O2a O    19.1100  -21.1400
            17  C1b C    17.9200  -20.4400
            18  C1z C    16.6600  -21.1400
            19  C8y C    15.4700  -20.4400
            20  N1x N    17.9200  -21.9100
            21  C1x C    17.9200  -23.3100
            22  C1z C    16.7300  -24.0100
            23  C1x C    15.4700  -23.2400
            24  C1x C    15.4700  -21.8400
            25  C1x C    17.8500  -24.7800
            26  C1x C    17.4300  -26.1100
            27  C5x C    16.0300  -26.1100
            28  N1x N    15.5400  -24.7800
            29  O5x O    15.1900  -27.2300
            30  C8x C    14.2100  -21.2100
            31  C8x C    13.0200  -20.5100
            32  C8x C    13.0200  -19.1100
            33  C8x C    14.2800  -18.4100
            34  C8x C    15.4700  -19.1100
            35  C1a C    20.3000  -19.1100
            36  X   Cl   30.5900  -23.2400
            37  O0  O    34.1600  -23.3100
BOND        38
            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     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   18  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   22  28 1
            31   27  29 2
            32   19  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   19  34 1
            38   15  35 1 #Down

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