| Entry |
|
|---|
| Name |
Amiselimod (USAN/INN) |
|---|
| Formula |
C19H30F3NO3
|
|---|
| Exact mass |
377.2178
|
|---|
| Mol weight |
377.44
|
|---|
| 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
D10905 Amiselimod (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 26
1 C8y C 19.2047 -16.5191
2 C8y C 19.2047 -17.9305
3 C8x C 20.4269 -18.6361
4 C8x C 21.6492 -17.9305
5 C8y C 21.6492 -16.5191
6 C8x C 20.4269 -15.8134
7 C1b C 22.8903 -15.8023
8 C1b C 24.1053 -16.5037
9 C1d C 25.2972 -15.8153
10 C1b C 26.5009 -16.5102
11 O1a O 27.6984 -15.8187
12 N1a N 24.0749 -15.1097
13 C1b C 26.5195 -15.1097
14 O1a O 26.5195 -13.6983
15 O2a O 17.9824 -18.6361
16 C1b C 16.7772 -17.9401
17 C1b C 15.5802 -18.6312
18 C1b C 14.3793 -17.9376
19 C1b C 13.1802 -18.6299
20 C1b C 11.9804 -17.9370
21 C1b C 10.7807 -18.6296
22 C1a C 9.5812 -17.9368
23 C1d C 17.9743 -15.8085
24 X F 16.7618 -15.1085
25 X F 18.6743 -14.5961
26 X F 17.2743 -17.0210
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
|
|---|
