| Entry |
|
|---|
| Name |
Denufosol tetrasodium (USAN) |
|---|
| Formula |
C18H23N5O21P4. 4Na
|
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| Exact mass |
860.9427
|
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| Mol weight |
861.2502
|
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| Structure |
|
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| Simcomp |
|
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| Efficacy |
Expectorant, P2Y2 receptor agonist |
|---|
| Comment |
Treatment of rhinitis, URI and lung disease, cystic fibrosis, retinal detachment and edema
|
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| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Ion channels
Ligand-gated ion channels
ATP-gated cation channel (P2X)
P2RY2
D03685 Denufosol tetrasodium (USAN)
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 52
1 C1y C 20.2832 -14.7461
2 O2x O 19.1131 -13.9384
3 C1y C 17.9834 -14.8016
4 C1x C 18.4553 -16.1428
5 C1y C 19.8767 -16.1085
6 N4y N 39.8330 -14.0192
7 C1y C 38.2717 -14.6424
8 O2x O 37.1356 -13.7916
9 C1y C 37.8407 -15.8892
10 C1y C 36.0285 -14.5840
11 C1y C 36.4597 -15.8892
12 O1a O 38.6447 -17.0254
13 C1b C 34.7116 -14.1587
14 O1a O 36.0168 -17.2060
15 O2b O 33.6803 -15.0910
16 P1b P 32.2818 -15.0910
17 O2c O 30.8894 -15.0910
18 O1c O 32.2761 -16.4836 #-
19 O1c O 32.2761 -13.6984
20 P1b P 29.4966 -15.0851
21 O2c O 28.1042 -15.0851
22 O1c O 29.4910 -16.4778 #-
23 O1c O 29.4910 -13.6867
24 P1b P 26.7058 -15.0793
25 O1c O 26.7700 -16.4719 #-
26 O2c O 25.3132 -15.1376
27 O1c O 26.7700 -13.6809
28 C8y C 41.0366 -14.7430
29 N4x N 42.2573 -14.0658
30 C8y C 42.2813 -12.6699
31 C8x C 41.0844 -11.9513
32 C8x C 39.8636 -12.6285
33 O5x O 43.4828 -12.0030
34 O5x O 41.0126 -16.1413
35 P1b P 23.9172 -15.1376
36 O2b O 22.5212 -15.1376
37 O1c O 23.9168 -13.7687
38 O1c O 23.9177 -16.5604 #-
39 C1b C 21.6279 -14.2732
40 N4y N 16.6531 -14.4046
41 O1a O 20.7260 -17.2199
42 C8x C 16.6513 -12.9985
43 C8x C 15.4413 -12.3024
44 C8y C 14.2333 -13.0021
45 N5x N 14.2354 -14.4102
46 C8y C 15.4455 -15.1065
47 O5x O 15.4474 -16.5170
48 N1a N 13.0202 -12.3041
49 Z Na 23.6837 -17.7465 #+
50 Z Na 26.4060 -17.8163 #+
51 Z Na 29.1981 -17.8163 #+
52 Z Na 32.0600 -17.8163 #+
BOND 51
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 7 6 1 #Up
7 7 8 1
8 7 9 1
9 8 10 1
10 9 11 1
11 9 12 1 #Down
12 10 13 1 #Up
13 11 14 1 #Down
14 13 15 1
15 15 16 1
16 16 17 1
17 16 18 1
18 16 19 2
19 17 20 1
20 20 21 1
21 20 22 1
22 20 23 2
23 21 24 1
24 24 25 1
25 24 26 1
26 24 27 2
27 10 11 1
28 6 28 1
29 28 29 1
30 29 30 1
31 30 31 1
32 31 32 2
33 6 32 1
34 30 33 2
35 28 34 2
36 26 35 1
37 35 36 1
38 35 37 2
39 35 38 1
40 36 39 1
41 1 39 1 #Down
42 3 40 1 #Down
43 5 41 1 #Up
44 40 42 1
45 42 43 2
46 43 44 1
47 44 45 2
48 45 46 1
49 40 46 1
50 46 47 2
51 44 48 1
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