| Entry |
|
|---|
| Name |
Amiselimod hydrochloride (USAN) |
|---|
| Formula |
C19H30F3NO3. HCl
|
|---|
| Exact mass |
413.1945
|
|---|
| Mol weight |
413.90
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Immunosuppressant, Sphingosine-1-phosphate receptor antagonist |
|---|
| Comment |
Treatment of multiple sclerosis (MS) and other inflammatory or autoimmune diseases including psoriasis (PS) and inflammatory bowel disease (IBD).
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Sphingolipid
S1PR
D10904 Amiselimod hydrochloride (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 27
1 C8y C 19.1936 -16.5096
2 C8y C 19.1936 -17.9201
3 C8x C 20.4151 -18.6253
4 C8x C 21.6367 -17.9201
5 C8y C 21.6367 -16.5096
6 C8x C 20.4151 -15.8043
7 C1b C 22.8771 -15.7932
8 C1b C 24.0914 -16.4942
9 C1d C 25.2826 -15.8062
10 C1b C 26.4856 -16.5007
11 O1a O 27.6824 -15.8096
12 N1a N 24.0610 -15.1010
13 C1b C 26.5042 -15.1010
14 O1a O 26.5042 -13.6904
15 O2a O 17.9720 -18.6253
16 C1b C 16.7675 -17.9297
17 C1b C 15.5712 -18.6204
18 C1b C 14.3710 -17.9272
19 C1b C 13.1726 -18.6191
20 C1b C 11.9735 -17.9266
21 C1b C 10.7745 -18.6188
22 C1a C 9.5757 -17.9264
23 C1d C 17.9639 -15.7994
24 X F 16.7521 -15.0998
25 X F 18.6635 -14.5877
26 X F 17.2643 -17.0112
27 X Cl 26.3200 -19.1800
BOND 26
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 5 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 9 12 1
13 9 13 1
14 13 14 1
15 2 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 1 23 1
24 23 24 1
25 23 25 1
26 23 26 1
|
|---|
