Entry |
|
Name |
Valategrast hydrochloride (USAN) |
Formula |
C30H32Cl3N3O4. HCl
|
Exact mass |
639.1225
|
Mol weight |
641.4127
|
Structure |
|
Efficacy |
Antiasthmatic |
Comment |
Treatment of asthma
|
Target |
|
Pathway |
hsa04670 | Leukocyte transendothelial migration |
hsa04672 | Intestinal immune network for IgA production |
hsa04810 | Regulation of actin cytoskeleton |
|
Brite |
Target-based classification of drugs [BR:br08310]
Cell surface molecules and ligands
Cell adhesion molecules: other families
Integrins
ITGA4/ITGB1
D10028 Valategrast hydrochloride (USAN)
ITGA4/ITGB7
D10028 Valategrast hydrochloride (USAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 41
1 C8x C 14.9800 -23.2400
2 C8x C 14.9800 -24.6400
3 C8x C 16.1700 -25.3400
4 C8y C 17.4300 -24.6400
5 C8y C 17.4300 -23.2400
6 C8y C 16.1700 -22.5400
7 X Cl 16.1700 -21.1400
8 X Cl 18.6200 -25.3400
9 C5a C 18.6200 -22.5400
10 N1b N 19.8100 -23.2400
11 O5a O 18.6200 -21.1400
12 C8y C 21.0000 -22.5400
13 C8x C 22.1900 -23.2400
14 C8x C 23.4500 -22.5400
15 C8y C 23.4500 -21.1400
16 C8x C 22.2600 -20.4400
17 C8x C 21.0000 -21.1400
18 C1b C 24.6400 -20.4400
19 C1c C 25.8300 -21.1400
20 N1b N 27.0200 -20.4400
21 C5a C 28.2100 -21.1400
22 C8y C 29.4000 -20.4400
23 O5a O 28.2100 -22.5400
24 C7a C 25.8300 -22.5400
25 O7a O 27.0200 -23.2400
26 O6a O 24.6400 -23.2400
27 C1b C 27.0200 -24.6400
28 C1b C 28.2800 -25.3400
29 C8y C 30.5900 -21.1400
30 C8x C 31.8500 -20.4400
31 C8x C 31.8500 -19.0400
32 C8x C 30.6600 -18.3400
33 C8y C 29.4000 -19.0400
34 X Cl 28.2100 -18.3400
35 C1a C 30.5900 -22.5400
36 N1c N 28.2800 -26.7400
37 C1b C 27.0900 -27.4400
38 C1b C 29.4700 -27.4400
39 C1a C 30.6600 -26.7400
40 C1a C 25.9000 -26.7400
41 X Cl 34.8600 -24.7100
BOND 42
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 6 7 1
8 4 8 1
9 5 9 1
10 9 10 1
11 9 11 2
12 10 12 1
13 12 13 2
14 13 14 1
15 14 15 2
16 15 16 1
17 16 17 2
18 12 17 1
19 15 18 1
20 18 19 1
21 19 20 1
22 20 21 1
23 21 22 1
24 21 23 2
25 19 24 1 #Down
26 24 25 1
27 24 26 2
28 25 27 1
29 27 28 1
30 22 29 2
31 29 30 1
32 30 31 2
33 31 32 1
34 32 33 2
35 22 33 1
36 33 34 1
37 29 35 1
38 28 36 1
39 36 37 1
40 36 38 1
41 38 39 1
42 37 40 1
|