| Entry |
|
|---|
| Name |
Velusetrag (USAN/INN) |
|---|
| Formula |
C25H36N4O5S
|
|---|
| Exact mass |
504.2406
|
|---|
| Mol weight |
504.64
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Laxative, Serotonin receptor agonist |
|---|
| Comment |
Treatment of constipation
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Serotonin
HTR4
D09693 Velusetrag (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 35
1 C8x C 9.8000 -21.7000
2 C8x C 9.8000 -20.3700
3 C8x C 10.9900 -19.6700
4 C8y C 12.1800 -20.3700
5 C8y C 12.1800 -21.7000
6 C8x C 10.9900 -22.4000
7 C8x C 13.3700 -19.6700
8 C8y C 14.5600 -20.3700
9 C8y C 14.5600 -21.7000
10 N4y N 13.3700 -22.4000
11 C1c C 13.3700 -23.8000
12 C1a C 14.5600 -24.5000
13 C1a C 12.1800 -24.5000
14 O5x O 15.7500 -22.4000
15 C5a C 15.7500 -19.6700
16 N1b N 16.9400 -20.3700
17 O5a O 15.7500 -18.2700
18 C1y C 18.1300 -19.6700
19 C1x C 18.9700 -19.1800
20 C1y C 20.3700 -18.2000
21 C1y C 20.4400 -19.1800
22 N1y N 21.5600 -17.0800
23 C1x C 21.3500 -18.8300
24 C1x C 21.7700 -19.8800
25 C1x C 18.9700 -18.2000
26 C1b C 22.7500 -16.3800
27 C1c C 23.9400 -17.0800
28 C1b C 25.0600 -16.3800
29 N1c N 26.2500 -17.0800
30 S4a S 27.4400 -16.3800
31 O1a O 23.9400 -18.4800
32 C1a C 26.2500 -18.4800
33 C1a C 28.6300 -15.6800
34 O3c O 28.1400 -17.5700
35 O3c O 26.7400 -15.1900
BOND 38
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 4 7 1
8 7 8 2
9 8 9 1
10 9 10 1
11 5 10 1
12 10 11 1
13 11 12 1
14 11 13 1
15 9 14 2
16 8 15 1
17 15 16 1
18 15 17 2
19 18 16 1 #Down
20 25 20 1
21 25 18 1
22 19 21 1
23 20 22 1
24 20 23 1
25 21 24 1
26 21 22 1
27 23 24 1
28 18 19 1
29 22 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 27 31 1 #Down
35 29 32 1
36 30 33 1
37 30 34 2
38 30 35 2
|
|---|
