| Entry |
|
|---|
| Name |
Velusetrag hydrochloride (USAN) |
|---|
| Formula |
C25H36N4O5S. HCl
|
|---|
| Exact mass |
540.2173
|
|---|
| Mol weight |
541.10
|
|---|
| 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
D09694 Velusetrag hydrochloride (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 36
1 X Cl 26.9554 -24.1910
2 C8x C 9.8000 -21.7000
3 C8x C 9.8000 -20.3700
4 C8x C 10.9900 -19.6700
5 C8y C 12.1800 -20.3700
6 C8y C 12.1800 -21.7000
7 C8x C 10.9900 -22.4000
8 C8x C 13.3700 -19.6700
9 C8y C 14.5600 -20.3700
10 C8y C 14.5600 -21.7000
11 N4y N 13.3700 -22.4000
12 C1c C 13.3700 -23.8000
13 C1a C 14.5600 -24.5000
14 C1a C 12.1800 -24.5000
15 O5x O 15.7500 -22.4000
16 C5a C 15.7500 -19.6700
17 N1b N 16.9400 -20.3700
18 O5a O 15.7500 -18.2700
19 C1y C 18.1300 -19.6700
20 C1x C 18.9700 -19.1800
21 C1y C 20.3700 -18.2000
22 C1y C 20.4400 -19.1800
23 N1y N 21.5600 -17.0800
24 C1x C 21.3500 -18.8300
25 C1x C 21.7700 -19.8800
26 C1x C 18.9700 -18.2000
27 C1b C 22.7500 -16.3800
28 C1c C 23.9400 -17.0800
29 C1b C 25.0600 -16.3800
30 N1c N 26.2500 -17.0800
31 S4a S 27.4400 -16.3800
32 O1a O 23.9400 -18.4800
33 C1a C 26.2500 -18.4800
34 C1a C 28.6300 -15.6800
35 O3c O 28.1400 -17.5700
36 O3c O 26.7400 -15.1900
BOND 38
1 2 3 2
2 3 4 1
3 4 5 2
4 5 6 1
5 6 7 2
6 2 7 1
7 5 8 1
8 8 9 2
9 9 10 1
10 10 11 1
11 6 11 1
12 11 12 1
13 12 13 1
14 12 14 1
15 10 15 2
16 9 16 1
17 16 17 1
18 16 18 2
19 19 17 1 #Down
20 26 21 1
21 26 19 1
22 20 22 1
23 21 23 1
24 21 24 1
25 22 25 1
26 22 23 1
27 24 25 1
28 19 20 1
29 23 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 30 31 1
34 28 32 1 #Down
35 30 33 1
36 31 34 1
37 31 35 2
38 31 36 2
|
|---|
