| Entry |
|
|---|
| Name |
Telcagepant (USAN) |
|---|
| Formula |
C26H27F5N6O3
|
|---|
| Exact mass |
566.2065
|
|---|
| Mol weight |
566.52
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antimigraine, Calcitonin receptor-like receptor antagonist |
|---|
| Comment |
Treatment of migraine
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Secretin receptor family
Calcitonin
CALCRL
D09391 Telcagepant (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 40
1 C8x C 9.7300 -24.3600
2 C8x C 9.7300 -25.7600
3 C8y C 10.9200 -26.4600
4 C8y C 12.1800 -25.7600
5 C8y C 12.1800 -24.3600
6 C8x C 10.9200 -23.6600
7 C1y C 13.3700 -23.6600
8 C1x C 14.2800 -24.7800
9 C1x C 13.7200 -22.3300
10 N1y N 14.9800 -21.7000
11 C1x C 15.6800 -24.7800
12 C5x C 16.2400 -22.3300
13 C1y C 16.5200 -23.6600
14 C1b C 14.9800 -20.3000
15 O5x O 17.3600 -21.4900
16 C1d C 16.1700 -19.6000
17 X F 17.3600 -20.3000
18 X F 16.1700 -18.2000
19 X F 17.4300 -18.9000
20 N1y N 20.0900 -24.3600
21 C1x C 20.0900 -25.7600
22 C1x C 21.2800 -26.4600
23 C1y C 22.5400 -25.7600
24 C1x C 22.5400 -24.3600
25 C1x C 21.2800 -23.6600
26 C5a C 18.9000 -23.6600
27 N1b N 17.7100 -24.3600
28 O5a O 18.9000 -22.2600
29 X F 10.9200 -27.8600
30 X F 13.3700 -26.4600
31 N4y N 23.7300 -26.4600
32 C8y C 24.1500 -27.7900
33 C8y C 25.5500 -27.7900
34 N4x N 25.9700 -26.4600
35 C8y C 24.8500 -25.6200
36 C8x C 23.4500 -29.0024
37 C8x C 24.1500 -30.2149
38 C8x C 25.5500 -30.2149
39 N5x N 26.2500 -29.0024
40 O5x O 24.8500 -24.2200
BOND 44
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 7 5 1 #Up
8 9 10 1
9 8 11 1
10 10 12 1
11 7 9 1
12 11 13 1
13 8 7 1
14 12 13 1
15 10 14 1
16 12 15 2
17 14 16 1
18 16 17 1
19 16 18 1
20 16 19 1
21 20 21 1
22 21 22 1
23 22 23 1
24 23 24 1
25 24 25 1
26 20 25 1
27 20 26 1
28 26 27 1
29 13 27 1 #Down
30 26 28 2
31 3 29 1
32 4 30 1
33 23 31 1
34 32 33 2
35 33 34 1
36 34 35 1
37 35 31 1
38 32 31 1
39 32 36 1
40 36 37 2
41 37 38 1
42 38 39 2
43 33 39 1
44 35 40 2
|
|---|
