| Entry |
|
|---|
| Name |
Orvepitant maleate (USAN) |
|---|
| Formula |
C31H35F7N4O2. C4H4O4
|
|---|
| Exact mass |
744.2758
|
|---|
| Mol weight |
744.69
|
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| Structure |
|
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| 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)
D09651 Orvepitant maleate (USAN)
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 52
1 C2b C 35.2200 -26.0434
2 C2b C 36.8921 -26.0434
3 C6a C 37.5888 -27.2501
4 O6a O 38.9820 -27.2501
5 C6a C 34.5233 -27.2501
6 O6a O 33.1300 -27.2501
7 O6a O 36.9016 -28.4400
8 O6a O 35.2104 -28.4400
9 C8y C 27.8600 -23.1000
10 C8x C 27.8600 -24.5000
11 C8y C 29.0500 -25.2000
12 C8x C 30.3100 -24.5000
13 C8y C 30.3100 -23.1000
14 C8x C 29.0500 -22.4000
15 C1d C 31.5000 -22.4000
16 X F 30.8000 -21.2100
17 X F 32.2000 -23.5900
18 X F 32.7600 -21.7000
19 C1d C 29.0500 -26.6000
20 X F 30.4500 -26.6000
21 X F 27.6500 -26.6000
22 X F 29.0500 -28.0000
23 C1c C 26.6700 -22.4000
24 N1c N 25.4800 -23.1000
25 C1a C 26.6700 -21.0000
26 C5a C 24.2900 -22.4000
27 C1a C 25.4800 -24.5000
28 N1y N 23.1000 -23.1000
29 O5a O 24.2900 -21.0000
30 C1y C 21.9100 -22.4000
31 C1x C 20.6500 -23.1000
32 C1y C 20.6500 -24.5000
33 C1x C 21.8400 -25.2000
34 C1x C 23.1000 -24.5000
35 C8y C 21.9100 -21.0000
36 C8x C 23.1000 -20.3000
37 C8x C 23.1000 -18.9000
38 C8y C 21.9100 -18.2000
39 C8x C 20.6500 -18.9000
40 C8y C 20.6500 -20.3000
41 C1a C 19.4600 -21.0000
42 X F 21.9100 -16.8000
43 N1y N 19.4600 -25.2000
44 C1x C 18.2700 -24.5000
45 C1y C 17.0100 -25.2000
46 N1y N 17.0100 -26.6000
47 C1x C 18.2000 -27.3000
48 C1x C 19.4600 -26.6000
49 C1x C 15.6800 -24.7800
50 C1x C 14.8400 -25.9000
51 C5x C 15.6800 -27.0200
52 O5x O 15.2600 -28.3500
BOND 55
1 1 2 2
2 2 3 1
3 3 4 2
4 1 5 1
5 5 6 1
6 3 7 1
7 5 8 2
8 9 10 2
9 10 11 1
10 11 12 2
11 12 13 1
12 13 14 2
13 9 14 1
14 13 15 1
15 15 16 1
16 15 17 1
17 15 18 1
18 11 19 1
19 19 20 1
20 19 21 1
21 19 22 1
22 9 23 1
23 23 24 1
24 23 25 1 #Down
25 24 26 1
26 24 27 1
27 26 28 1
28 26 29 2
29 28 30 1
30 30 31 1
31 31 32 1
32 32 33 1
33 33 34 1
34 28 34 1
35 30 35 1 #Down
36 35 36 2
37 36 37 1
38 37 38 2
39 38 39 1
40 39 40 2
41 35 40 1
42 40 41 1
43 38 42 1
44 32 43 1 #Down
45 43 44 1
46 44 45 1
47 45 46 1
48 46 47 1
49 47 48 1
50 43 48 1
51 45 49 1
52 49 50 1
53 50 51 1
54 46 51 1
55 51 52 2
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