KEGG   DRUG: Ezlopitant
Entry
D04122                      Drug                                   

Name
Ezlopitant (USAN/INN)
Formula
C31H38N2O
Exact mass
454.2984
Mol weight
454.6462
Structure
Efficacy
Anti-emetic, Neurokinin NK1 antagonist
Comment
Treatment of emesis, pain, and inflammation
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)
     D04122  Ezlopitant (USAN/INN)
Other DBs
CAS: 147116-64-1
PubChem: 47206070
ChEMBL: CHEMBL515966
LigandBox: D04122
LinkDB
KCF data

ATOM        34
            1   C1y C    20.7528  -16.8966
            2   C1c C    20.7528  -18.3016
            3   C8y C    19.5586  -19.0041
            4   C8y C    22.0173  -19.0041
            5   C8x C    19.5586  -20.4090
            6   C8x C    22.0173  -20.4090
            7   C8x C    18.3644  -18.3016
            8   C8x C    17.0999  -19.0041
            9   C8x C    17.0999  -20.4090
            10  C8x C    18.3644  -21.1115
            11  C8x C    23.2115  -21.1115
            12  C8x C    24.4057  -20.4090
            13  C8x C    24.4057  -19.0041
            14  C8x C    23.2115  -18.3016
            15  N1y N    22.2280  -16.0537
            16  C1x C    22.2280  -14.7892
            17  C1x C    23.7735  -16.8966
            18  C1y C    21.5255  -15.0702
            19  C1x C    21.5255  -14.0867
            20  C1x C    23.0710  -15.7727
            21  C1y C    20.1206  -15.9132
            22  N1b N    19.1272  -14.9198
            23  C1b C    17.7222  -14.9198
            24  C8y C    17.0266  -13.7148
            25  C8y C    17.7210  -12.5124
            26  C8x C    17.0186  -11.2956
            27  C8x C    15.6137  -11.2954
            28  C8y C    14.9192  -12.4978
            29  C8x C    15.6216  -13.7146
            30  O2a O    19.1368  -12.5124
            31  C1a C    19.8269  -11.3172
            32  C1c C    13.5175  -12.4975
            33  C1a C    12.8262  -13.6942
            34  C1a C    12.8037  -11.2607
BOND        38
            1     1   2 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    6  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    4  14 2
            16    1  15 1
            17   15  16 1
            18   15  17 1
            19   21  18 1
            20   16  19 1
            21   17  20 1
            22   18  19 1
            23   18  20 1
            24    1  21 1
            25   21  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   25  30 1
            35   30  31 1
            36   28  32 1
            37   32  33 1
            38   32  34 1

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