KEGG   DRUG: Fosnetupitant
Entry
D11065                      Drug                                   

Name
Fosnetupitant (USAN/INN)
Formula
C31H35F6N4O5P
Exact mass
688.2249
Mol weight
688.5976
Structure
Simcomp
Remark
Chemical structure group: DG02843 DG02999
Product (mixture): D10572<US>
Efficacy
Anti-emetic, Neurokinin NK1 antagonist
Target
TACR1 (NK1R) [HSA:6869] [KO:K04222]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin
    TACR1 (NK1R)
     D11065  Fosnetupitant (USAN/INN)
Other DBs
CAS: 1703748-89-3
PubChem: 375581012
ChEMBL: CHEMBL3989917
LinkDB
KCF data

ATOM        47
            1   C8y C    15.1221  -17.9926
            2   C8x C    15.1221  -16.5924
            3   C8y C    16.3123  -15.8923
            4   C8y C    17.5025  -16.5924
            5   C8x C    17.5025  -17.9926
            6   N5x N    16.3123  -18.6927
            7   C8y C    16.3123  -14.1419
            8   C8y C    15.1221  -13.4418
            9   C8x C    15.1221  -12.0416
            10  C8x C    16.3123  -11.3415
            11  C8x C    17.5025  -12.0416
            12  C8x C    17.5025  -13.4418
            13  N1y N    13.9320  -18.6927
            14  C1x C    13.9320  -20.0928
            15  C1x C    12.7418  -20.7929
            16  N2y N    11.5516  -20.0928 #+
            17  C1x C    11.5516  -18.6927
            18  C1x C    12.7418  -17.9926
            19  C1a C    13.9320  -14.1419
            20  N1c N    18.7627  -15.8923
            21  C5a C    19.9528  -16.5924
            22  C1a C    18.7627  -14.5621
            23  C1d C    21.0730  -15.8923
            24  O5a O    19.9528  -17.9926
            25  C8y C    22.2632  -16.5924
            26  C8x C    23.4533  -15.8923
            27  C8y C    24.6435  -16.5924
            28  C8x C    24.6435  -17.9926
            29  C8y C    23.4533  -18.6927
            30  C8x C    22.2632  -17.9926
            31  C1a C    19.8828  -15.2622
            32  C1a C    22.2632  -15.1922
            33  C1d C    23.4533  -20.0928
            34  C1d C    25.8337  -15.8923
            35  X   F    27.0238  -15.1922
            36  X   F    25.1336  -14.7021
            37  X   F    26.5338  -17.0824
            38  X   F    23.4533  -21.4230
            39  X   F    22.1231  -20.0928
            40  X   F    24.8535  -20.0928
            41  C1b C    10.2915  -20.7929
            42  C1a C    11.5344  -21.4899
            43  O2b O     9.0884  -20.0716
            44  P1b P     7.8658  -20.7509
            45  O1c O     6.6534  -21.4509
            46  O1c O     7.1658  -19.5384
            47  O1c O     8.5658  -21.9633 #-
BOND        50
            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
            44   16  41 1
            45   16  42 1
            46   41  43 1
            47   43  44 1
            48   44  45 2
            49   44  46 1
            50   44  47 1

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