KEGG   DRUG: Telmapitant
Entry
D10391                      Drug                                   

Name
Telmapitant (USAN)
Formula
C24H23F6N3O3
Exact mass
515.1644
Mol weight
515.4481
Structure
Simcomp
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)
     D10391  Telmapitant (USAN)
Other DBs
CAS: 552292-58-7
PubChem: 172232484
ChEMBL: CHEMBL3939059
LinkDB
KCF data

ATOM        36
            1   C8x C    20.5367  -15.9050
            2   C8y C    20.5367  -14.5041
            3   C8x C    21.7274  -13.8036
            4   C8y C    22.9182  -14.5041
            5   C8x C    22.9182  -15.9050
            6   C8y C    21.7274  -16.6055
            7   C1d C    21.7274  -18.0064
            8   X   F    21.7274  -19.4074
            9   X   F    20.3265  -18.0064
            10  X   F    23.0583  -18.0064
            11  C1d C    24.1791  -13.8036
            12  X   F    25.3699  -13.1032
            13  X   F    23.4786  -12.6128
            14  X   F    24.8795  -15.0645
            15  C1c C    19.2758  -13.8036
            16  O2a O    18.0850  -14.5041
            17  C1b C    16.8942  -13.8036
            18  C1z C    15.6334  -14.5041
            19  C8y C    14.4426  -13.8036
            20  N1x N    16.8942  -15.2746
            21  C1x C    16.8942  -16.6755
            22  C1z C    15.7034  -17.3760
            23  C1x C    14.4426  -16.6055
            24  C1x C    14.4426  -15.2046
            25  C5x C    16.8242  -18.1465
            26  N1x N    16.4039  -19.4774
            27  C5x C    15.0030  -19.4774
            28  N1x N    14.5126  -18.1465
            29  O5x O    14.1624  -20.5982
            30  C8x C    13.1818  -14.5741
            31  C8x C    11.9910  -13.8737
            32  C8x C    11.9910  -12.4727
            33  C8x C    13.2518  -11.7723
            34  C8x C    14.4426  -12.4727
            35  C1a C    19.2758  -12.4727
            36  O5x O    18.1490  -17.6908
BOND        39
            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   18  17 1 #Down
            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 #Down
            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
            39   25  36 2

» Japanese version   » Back

DBGET integrated database retrieval system