| Entry |
|
|---|
| Name |
Seltorexant (USAN/INN) |
|---|
| Formula |
C21H22FN7O
|
|---|
| Exact mass |
407.1870
|
|---|
| Mol weight |
407.44
|
|---|
| Structure |
|
|---|
| Class |
Neuropsychiatric agent
DG03225 Orexin receptor antagonist
|
|---|
| Efficacy |
Antidepressant, Hypnotic, Orexin receptor antagonist |
|---|
| Comment |
Treatment of insomnia and major depressive disorder
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Neuropsychiatric agent
DG03225 Orexin receptor antagonist
D11269 Seltorexant
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Orexin
HCRTR2
D11269 Seltorexant (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 30
1 C1y C 14.0700 -17.7800
2 C1y C 14.0700 -19.1800
3 C1x C 15.4015 -19.6126
4 N1y N 16.2244 -18.4800
5 C1x C 15.4015 -17.3474
6 C1x C 12.7385 -17.3474
7 N1y N 11.9156 -18.4800
8 C1x C 12.7385 -19.6126
9 C8y C 10.5000 -18.4800
10 N5x N 9.8000 -17.2676
11 C8y C 8.4000 -17.2676
12 C8x C 7.7000 -18.4800
13 C8y C 8.4000 -19.6924
14 N5x N 9.8000 -19.6924
15 C1a C 7.7096 -16.0721
16 C1a C 7.7096 -20.8879
17 C5a C 17.6400 -18.4800
18 O5a O 18.3400 -19.6924
19 C8y C 18.3400 -17.2676
20 C8y C 19.7398 -17.2676
21 C8x C 20.4398 -16.0551
22 C8x C 19.7398 -14.8427
23 C8x C 18.3400 -14.8427
24 C8y C 17.6400 -16.0551
25 X F 16.2402 -16.0551
26 N4y N 20.4512 -18.4958
27 N5x N 20.0051 -19.8107
28 C8x C 21.1179 -20.6413
29 C8x C 22.2516 -19.8397
30 N5x N 21.8396 -18.5137
BOND 34
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 1 6 1
7 6 7 1
8 7 8 1
9 2 8 1
10 7 9 1
11 9 10 2
12 10 11 1
13 11 12 2
14 12 13 1
15 13 14 2
16 9 14 1
17 11 15 1
18 13 16 1
19 4 17 1
20 17 18 2
21 17 19 1
22 19 20 2
23 20 21 1
24 21 22 2
25 22 23 1
26 23 24 2
27 19 24 1
28 24 25 1
29 20 26 1
30 26 27 1
31 27 28 2
32 28 29 1
33 29 30 2
34 26 30 1
|
|---|
