| Entry |
|
|---|
| 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 |
|
|---|
| 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 |
|
|---|
| 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
|
|---|
