KEGG   DRUG: SerlopitantHelp
Entry
D09378                      Drug                                   

Name
Serlopitant (USAN)
Formula
C29H28F7NO2
Exact mass
555.2008
Mol weight
555.5269
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Neurokinin NK1 antagonist
Comment
Treatment of overactive bladder
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
     Serlopitant
      D09378  Serlopitant (USAN)
BRITE hierarchy
Other DBs
CAS: 
860642-69-9
PubChem: 
ChEMBL: 
LigandBox: 
KCF data Show

ATOM        39
            1   C1y C    21.6211  -19.6561
            2   C1y C    21.6211  -21.0598
            3   C1y C    22.8142  -21.7616
            4   C1y C    24.0074  -21.0598
            5   C1x C    24.0074  -19.6561
            6   C1x C    22.8142  -18.9542
            7   C1x C    20.2876  -19.2350
            8   N1y N    19.4454  -20.3579
            9   C1x C    20.2876  -21.4809
            10  C2y C    18.0417  -20.3579
            11  C1x C    17.1995  -19.2350
            12  C1x C    15.8659  -19.6561
            13  C5x C    15.8659  -21.0598
            14  C2x C    17.1995  -21.4809
            15  O5x O    14.7430  -21.9020
            16  O2a O    25.2707  -21.7616
            17  C1c C    26.4638  -21.0598
            18  C8y C    27.6569  -21.7616
            19  C1a C    26.4638  -19.6561
            20  C8y C    22.8142  -23.1653
            21  C8x C    21.6211  -23.8672
            22  C8x C    21.6211  -25.2709
            23  C8y C    22.8142  -25.9727
            24  C8x C    24.0074  -25.2709
            25  C8x C    24.0074  -23.8672
            26  X   F    22.8142  -27.3764
            27  C8x C    27.6569  -23.1653
            28  C8y C    28.8501  -23.8672
            29  C8x C    30.1134  -23.1653
            30  C8y C    30.1134  -21.7616
            31  C8x C    28.8501  -21.0598
            32  C1d C    31.3065  -21.0598
            33  X   F    32.4997  -20.3579
            34  C1d C    28.8501  -25.2709
            35  X   F    28.8501  -26.6745
            36  X   F    30.2501  -25.2709
            37  X   F    27.4501  -25.2709
            38  X   F    32.0065  -22.2722
            39  X   F    30.6065  -19.8473
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   13  15 2
            18    4  16 1 #Down
            19   16  17 1
            20   17  18 1
            21   17  19 1 #Down
            22    3  20 1 #Up
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   18  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   18  31 1
            36   30  32 1
            37   32  33 1
            38   28  34 1
            39   34  35 1
            40   34  36 1
            41   34  37 1
            42   32  38 1
            43   32  39 1

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