| Entry |
|
|---|
| Name |
Firategrast (USAN) |
|---|
| Formula |
C27H27F2NO6
|
|---|
| Exact mass |
499.1806
|
|---|
| Mol weight |
499.50
|
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| Structure |
|
|---|
| Efficacy |
Anti-inflammatory |
|---|
| Comment |
Treatment of multiple sclerosis and inflammatory bowel disease
|
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| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Cell surface molecules and ligands
Cell adhesion molecules: other families
Integrins
ITGA4 (CD49D)
D06590 Firategrast (USAN)
|
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| Other DBs |
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| LinkDB |
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|---|
| KCF data |
ATOM 36
1 C8x C 9.4500 -11.9700
2 C8y C 9.4500 -13.3700
3 C8x C 10.6624 -14.0700
4 C8y C 11.8749 -13.3700
5 C8y C 11.8749 -11.9700
6 C8y C 10.6624 -11.2700
7 C1b C 8.2376 -14.0700
8 O2a O 7.0421 -13.3796
9 C1b C 5.8547 -14.0651
10 C1a C 4.6635 -13.3771
11 O2a O 13.1060 -14.0810
12 C1a C 14.3112 -13.3853
13 O2a O 10.6624 -9.8702
14 C1a C 9.4332 -9.1603
15 C8y C 13.1060 -11.2590
16 C8x C 14.3112 -11.9547
17 C8x C 15.5235 -11.2546
18 C8y C 15.5235 -9.8546
19 C8x C 14.3183 -9.1589
20 C8x C 13.1059 -9.8590
21 C1b C 16.7414 -9.1512
22 C1c C 17.9534 -9.8507
23 N1b N 19.1323 -9.1698
24 C5a C 20.3281 -9.8602
25 C8y C 21.5151 -9.1747
26 O5a O 20.3283 -11.2697
27 C8y C 22.7067 -9.8626
28 C8x C 23.9191 -9.1626
29 C8x C 23.9191 -7.7626
30 C8x C 22.7276 -7.0747
31 C8y C 21.5151 -7.7747
32 X F 20.2819 -7.0625
33 X F 22.7068 -11.2697
34 C6a C 17.9540 -11.2696
35 O6a O 19.1411 -11.9547
36 O6a O 16.7164 -11.9851
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 2 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 4 11 1
12 11 12 1
13 6 13 1
14 13 14 1
15 5 15 1
16 15 16 2
17 16 17 1
18 17 18 2
19 18 19 1
20 19 20 2
21 15 20 1
22 18 21 1
23 21 22 1
24 22 23 1
25 23 24 1
26 24 25 1
27 24 26 2
28 25 27 2
29 27 28 1
30 28 29 2
31 29 30 1
32 30 31 2
33 25 31 1
34 31 32 1
35 27 33 1
36 22 34 1 #Down
37 34 35 1
38 34 36 2
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