| Entry |
|
|---|
| Name |
Tamuzimod (USAN/INN) |
|---|
| Formula |
C21H13Cl3F3N5O3
|
|---|
| Exact mass |
545.0036
|
|---|
| Mol weight |
546.7138
|
|---|
| Structure |
|
|---|
| Efficacy |
Immunomodulator |
|---|
| Comment |
Treatment of Inflammatory bowel disease
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Sphingolipid
S1PR1
D12897 Tamuzimod (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 35
1 C8y C 25.5500 -13.7900
2 C8x C 25.5500 -15.1900
3 C8y C 24.3600 -15.8900
4 C8y C 23.1000 -15.1900
5 N4y N 23.1000 -13.7900
6 C8x C 24.3600 -13.0900
7 N5x N 21.7700 -15.6100
8 C8y C 21.0000 -14.4900
9 C8x C 21.7700 -13.3700
10 C8y C 19.6000 -14.4900
11 N5x N 18.7600 -15.6100
12 C8y C 17.4300 -15.1900
13 N5x N 17.4300 -13.7900
14 O2x O 18.7600 -13.3700
15 C8y C 16.3100 -16.0300
16 C8x C 16.3100 -17.4300
17 C8y C 15.1200 -18.1300
18 C8y C 13.8600 -17.4300
19 C8x C 13.8600 -16.0300
20 C8y C 15.1200 -15.3300
21 X Cl 15.1200 -13.9300
22 X Cl 15.1200 -19.5300
23 O2a O 12.6700 -18.1300
24 C1y C 11.4100 -17.4300
25 C1x C 10.2200 -18.2000
26 N1x N 9.0300 -17.5000
27 C5x C 9.0300 -16.1000
28 C1x C 10.2200 -15.4000
29 C1x C 11.4100 -16.0300
30 O5x O 7.7700 -15.4000
31 X Cl 24.3600 -17.2900
32 C1d C 26.7400 -13.0900
33 X F 28.0000 -12.3900
34 X F 27.4400 -14.2800
35 X F 26.0400 -11.9000
BOND 39
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 4 7 2
8 7 8 1
9 8 9 2
10 5 9 1
11 8 10 1
12 10 11 2
13 11 12 1
14 12 13 2
15 13 14 1
16 10 14 1
17 12 15 1
18 15 16 2
19 16 17 1
20 17 18 2
21 18 19 1
22 19 20 2
23 15 20 1
24 20 21 1
25 17 22 1
26 18 23 1
27 24 23 1 #Up
28 24 25 1
29 25 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 24 29 1
34 27 30 2
35 3 31 1
36 1 32 1
37 32 33 1
38 32 34 1
39 32 35 1
|
|---|
