| Entry |
|
|---|
| Name |
Orvepitant (USAN/INN) |
|---|
| Formula |
C31H35F7N4O2
|
|---|
| Exact mass |
628.2648
|
|---|
| Mol weight |
628.62
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antianxiety, Antidepressant, Neurokinin NK1 antagonist |
|---|
| Comment |
Treatment of depression, anxiety and insomnia
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D09650 Orvepitant (USAN/INN)
|
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| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 44
1 C8y C 23.7300 -28.2100
2 C8x C 23.7300 -29.6100
3 C8y C 24.9200 -30.3100
4 C8x C 26.1800 -29.6100
5 C8y C 26.1800 -28.2100
6 C8x C 24.9200 -27.5100
7 C1d C 27.3700 -27.5100
8 X F 26.6700 -26.3200
9 X F 28.0700 -28.7000
10 X F 28.6300 -26.8100
11 C1d C 24.9200 -31.7100
12 X F 26.3200 -31.7100
13 X F 23.5200 -31.7100
14 X F 24.9200 -33.1100
15 C1c C 22.5400 -27.5100
16 N1c N 21.3500 -28.2100
17 C1a C 22.5400 -26.1100
18 C5a C 20.1600 -27.5100
19 C1a C 21.3500 -29.6100
20 N1y N 18.9700 -28.2100
21 O5a O 20.1600 -26.1100
22 C1y C 17.7800 -27.5100
23 C1x C 16.5200 -28.2100
24 C1y C 16.5200 -29.6100
25 C1x C 17.7100 -30.3100
26 C1x C 18.9700 -29.6100
27 C8y C 17.7800 -26.1100
28 C8x C 18.9700 -25.4100
29 C8x C 18.9700 -24.0100
30 C8y C 17.7800 -23.3100
31 C8x C 16.5200 -24.0100
32 C8y C 16.5200 -25.4100
33 C1a C 15.3300 -26.1100
34 X F 17.7800 -21.9100
35 N1y N 15.3300 -30.3100
36 C1x C 14.1400 -29.6100
37 C1y C 12.8800 -30.3100
38 N1y N 12.8800 -31.7100
39 C1x C 14.0700 -32.4100
40 C1x C 15.3300 -31.7100
41 C1x C 11.5500 -29.8900
42 C1x C 10.7100 -31.0100
43 C5x C 11.5500 -32.1300
44 O5x O 11.1300 -33.4600
BOND 48
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 5 7 1
8 7 8 1
9 7 9 1
10 7 10 1
11 3 11 1
12 11 12 1
13 11 13 1
14 11 14 1
15 1 15 1
16 15 16 1
17 15 17 1 #Down
18 16 18 1
19 16 19 1
20 18 20 1
21 18 21 2
22 20 22 1
23 22 23 1
24 23 24 1
25 24 25 1
26 25 26 1
27 20 26 1
28 22 27 1 #Down
29 27 28 2
30 28 29 1
31 29 30 2
32 30 31 1
33 31 32 2
34 27 32 1
35 32 33 1
36 30 34 1
37 24 35 1 #Down
38 35 36 1
39 36 37 1
40 37 38 1
41 38 39 1
42 39 40 1
43 35 40 1
44 37 41 1
45 41 42 1
46 42 43 1
47 38 43 1
48 43 44 2
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