| Entry |
|
|---|
| Name |
Lubeluzole (USAN/INN);
Prosynap (TN) |
|---|
| Formula |
C22H25F2N3O2S
|
|---|
| Exact mass |
433.1636
|
|---|
| Mol weight |
433.5146
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Stroke treatment, Calmodulin inhibitor |
|---|
| Target |
|
|---|
| Pathway |
| ko04070 | Phosphatidylinositol signaling system |
| ko04270 | Vascular smooth muscle contraction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Not elsewhere classified
Signaling molecules
Calcium signaling
CALM
D04789 Lubeluzole (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 30
1 C8x C 12.0400 -18.2000
2 C8x C 12.0400 -16.8000
3 C8x C 13.2300 -16.1000
4 C8y C 14.4900 -16.8000
5 C8y C 14.4900 -18.2000
6 C8x C 13.2300 -18.9000
7 S2x S 15.8200 -16.3800
8 C8y C 16.5900 -17.5000
9 N5x N 15.8200 -18.6200
10 N1c N 17.9900 -17.5000
11 C1y C 18.6900 -18.7124
12 C1a C 18.6900 -16.2876
13 C1x C 17.9996 -19.9079
14 C1x C 18.6995 -21.1204
15 N1y N 20.0995 -21.1206
16 C1x C 20.7899 -19.9251
17 C1x C 20.0900 -18.7126
18 C1b C 20.8054 -22.3434
19 C1c C 22.1899 -22.3432
20 O1a O 22.8844 -23.5457
21 C1b C 22.8956 -21.1208
22 O2a O 24.2899 -21.1208
23 C8y C 24.9816 -19.9227
24 C8x C 26.3897 -19.9226
25 C8y C 27.0896 -18.7101
26 C8y C 26.3895 -17.4977
27 C8x C 24.9813 -17.4979
28 C8x C 24.2814 -18.7104
29 X F 27.0885 -16.2867
30 X F 28.4899 -18.7100
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 2
10 5 9 1
11 8 10 1
12 10 11 1
13 10 12 1
14 11 13 1
15 13 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 11 17 1
20 15 18 1
21 18 19 1
22 19 20 1 #Up
23 19 21 1
24 21 22 1
25 22 23 1
26 23 24 2
27 24 25 1
28 25 26 2
29 26 27 1
30 27 28 2
31 23 28 1
32 26 29 1
33 25 30 1
|
|---|
