| Entry |
|
|---|
| Name |
|
|---|
| Formula |
C23H25ClN2O4S
|
|---|
| Exact mass |
460.1224
|
|---|
| Mol weight |
460.9736
|
|---|
| Structure |
   |
|---|
| Efficacy |
Immunomodulator, Sphingosine-1-phosphate receptor agonist |
|---|
| Comment |
Treatment of multiple sclerosis, chronic graft- versus-host disease
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Sphingolipid
S1PR1
D11215 Ponesimod (USAN/INN)
 |
|---|
| Other DBs |
|
|---|
| LinkDB |
 |
|---|
| KCF data |
ATOM 31
1 C8x C 8.1900 -13.5800
2 C8x C 8.1900 -14.9800
3 C8y C 9.3800 -15.6800
4 C8y C 10.6400 -14.9800
5 C8x C 10.6400 -13.5800
6 C8x C 9.3800 -12.8800
7 N1y N 11.8300 -15.6800
8 C2y C 12.2500 -17.0100
9 S2x S 13.6500 -17.0100
10 C2y C 14.0700 -15.7500
11 C5x C 12.9500 -14.9100
12 C8y C 16.4500 -15.7500
13 C8x C 16.4500 -17.1500
14 C8x C 17.6400 -17.8500
15 C8y C 18.9000 -17.1500
16 C8y C 18.9000 -15.7500
17 C8x C 17.6400 -15.0500
18 C2b C 15.2600 -15.0500
19 N2b N 11.4224 -18.1392
20 X Cl 20.1066 -15.0400
21 O2a O 20.1066 -17.8600
22 C1b C 21.3163 -17.1747
23 C1c C 22.5366 -17.8930
24 C1b C 23.7458 -17.2087
25 O1a O 24.9452 -17.9151
26 O1a O 22.5243 -19.3199
27 O5x O 12.9788 -13.5103
28 C1a C 9.3628 -17.0799
29 C1b C 12.0432 -19.3786
30 C1b C 13.4382 -19.3914
31 C1a C 14.1268 -20.6099
BOND 33
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 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 7 11 1
13 12 13 2
14 13 14 1
15 14 15 2
16 15 16 1
17 16 17 2
18 12 17 1
19 12 18 1
20 18 10 2
21 8 19 2
22 16 20 1
23 15 21 1
24 21 22 1
25 22 23 1
26 23 24 1
27 24 25 1
28 23 26 1 #Up
29 11 27 2
30 3 28 1
31 19 29 1
32 29 30 1
33 30 31 1
|
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