KEGG   DRUG: Rolapitant hydrochlorideHelp
Entry
D08988                      Drug                                   

Name
Rolapitant hydrochloride (USAN)
Product
Formula
C25H26F6N2O2. HCl. H2O
Exact mass
554.1771
Mol weight
554.9528
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Chemical group: 
Activity
Prevention of nausea and vomiting
Target
tachykinin receptor 1 / neurokinin-1 (NK-1) receptor [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
     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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