Entry |
|
Name |
Elubrixin tosylate (USAN) |
Formula |
C17H17Cl2FN4O4S. C7H8O3S
|
Exact mass |
634.0526
|
Mol weight |
635.51
|
Structure |

|
Remark |
|
Efficacy |
Anti-inflammatory, Chemokine (C-X-C motif) receptor 2 antagonist |
Comment |
Treatment of cystic fibrosis, COPD
|
Target |
|
Pathway |
hsa04060 | Cytokine-cytokine receptor interaction |
|
Brite |
Target-based classification of drugs [BR:br08310]
Cytokines and receptors
Cytokine receptors
Chemokine receptors
CXCR2 (IL8RB, CD182)
D10420 Elubrixin tosylate (USAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 40
1 N1x N 13.7900 -16.0300
2 C1x C 13.7900 -17.4300
3 C1x C 14.9800 -18.1300
4 N1y N 16.1700 -17.4300
5 C1x C 16.1700 -16.0300
6 C1x C 14.9800 -15.3300
7 S4a S 17.3600 -18.1300
8 C8y C 18.6200 -17.4300
9 C8y C 18.6200 -16.0300
10 X Cl 17.3600 -15.3300
11 C8y C 19.8100 -18.1300
12 C8y C 21.0000 -17.4300
13 C8x C 21.0000 -16.0300
14 C8x C 19.8100 -15.3300
15 N1b N 22.2600 -18.1300
16 C5a C 23.4500 -17.4300
17 O5a O 23.4500 -16.0300
18 N1b N 24.6400 -18.1300
19 C8y C 25.8300 -17.4300
20 C8y C 25.8300 -16.0300
21 X Cl 24.6400 -15.3300
22 C8x C 27.0900 -18.1300
23 C8x C 28.2800 -17.4300
24 C8x C 28.2800 -16.0300
25 C8y C 27.0900 -15.3300
26 O1a O 19.8100 -19.5300
27 X F 27.0900 -14.0000
28 O1d O 16.5200 -19.3200
29 O1d O 18.3400 -19.1800
30 C8y C 30.8000 -15.3300
31 C8x C 29.6100 -16.0300
32 C8x C 32.0600 -16.0300
33 S4a S 30.8000 -13.9300
34 C8x C 29.6100 -17.4300
35 C8x C 32.0600 -17.4300
36 O1d O 29.4000 -13.9300
37 O1d O 32.2000 -13.9300
38 O1d O 30.8000 -12.5300
39 C8y C 30.8000 -18.2000
40 C1a C 30.8000 -19.6000
BOND 42
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 8 11 2
12 11 12 1
13 12 13 2
14 13 14 1
15 9 14 2
16 12 15 1
17 15 16 1
18 16 17 2
19 16 18 1
20 18 19 1
21 19 20 1
22 20 21 1
23 19 22 2
24 22 23 1
25 23 24 2
26 24 25 1
27 20 25 2
28 11 26 1
29 25 27 1
30 7 28 2
31 7 29 2
32 30 31 1
33 30 32 2
34 30 33 1
35 31 34 2
36 32 35 1
37 33 36 2
38 33 37 2
39 33 38 1
40 34 39 1
41 39 40 1
42 35 39 2
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