| Entry |
|
|---|
| Name |
Vercirnon sodium (USAN) |
|---|
| Formula |
C22H20ClN2O4S. Na
|
|---|
| Exact mass |
466.0730
|
|---|
| Mol weight |
466.91
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Anti-inflammatory, Chemokine receptor 9 antagonist |
|---|
| Comment |
Anti-inflammatory intended to treat Crohn's disease and inflammatory bowel disease
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04060 | Cytokine-cytokine receptor interaction |
| hsa04672 | Intestinal immune network for IgA production |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Cytokines and receptors
Cytokine receptors
Chemokine receptors
CCR9 (CD199)
D10379 Vercirnon sodium (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 31
1 C8y C 13.7585 -15.5084
2 C8x C 13.7585 -16.9117
3 C8x C 15.0215 -17.6134
4 C8y C 16.2144 -16.9117
5 C8x C 16.2144 -15.5084
6 C8x C 15.0215 -14.8067
7 C1d C 12.5657 -14.8067
8 C1a C 11.3728 -15.5084
9 C1a C 12.5657 -13.4033
10 C1a C 11.3728 -14.1050
11 S4a S 17.4774 -17.6836
12 N1b N 18.6703 -16.9819 #-
13 C8y C 19.8631 -17.6134
14 C8x C 19.8631 -19.0167
15 C8x C 21.0560 -19.7184
16 C8y C 22.2488 -19.0167
17 C8x C 22.2488 -17.6134
18 C8y C 21.0560 -16.9117
19 C5a C 21.0560 -15.5084
20 C8y C 22.3190 -14.8067
21 O5a O 19.8631 -14.8769
22 C8x C 23.5118 -15.5084
23 C8x C 24.7047 -14.8067
24 N4y N 24.7047 -13.4033
25 C8x C 23.5118 -12.7017
26 C8x C 22.3190 -13.4033
27 O3c O 18.6703 -18.3151
28 O3c O 16.2144 -18.3852
29 X Cl 23.5118 -19.7184
30 O3a O 25.9677 -12.7017
31 Z Na 16.5652 -13.1928 #+
BOND 32
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 1 7 1
8 7 8 1
9 7 9 1
10 7 10 1
11 4 11 1
12 11 12 1
13 12 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 16 17 1
18 17 18 2
19 13 18 1
20 18 19 1
21 19 20 1
22 19 21 2
23 20 22 2
24 22 23 1
25 23 24 2
26 24 25 1
27 25 26 2
28 20 26 1
29 11 27 2
30 11 28 2
31 16 29 1
32 24 30 2
|
|---|
