| Entry |
|
|---|
| Name |
Oditrasertib (USAN/INN) |
|---|
| Formula |
C14H15F2N3O2
|
|---|
| Exact mass |
295.1132
|
|---|
| Mol weight |
295.28
|
|---|
| Structure |
|
|---|
| Efficacy |
Autoimmune disease treatment, Serine/threonine kinase inhibitor |
|---|
| Comment |
Treatment of amyotrophic lateral sclerosis (ALS) and multiple sclerosis (MS)
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04620 | Toll-like receptor signaling pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Serine/threonine kinases
TKL group
RIPK1
D12940 Oditrasertib (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 21
1 C8x C 5.9500 -14.4900
2 N5x N 5.9500 -15.8900
3 C8x C 7.1400 -16.5900
4 C8y C 8.4000 -15.8900
5 C8y C 8.4000 -14.4900
6 C8y C 7.1400 -13.7900
7 O2x O 9.5200 -13.5800
8 C1x C 10.8500 -13.9300
9 C1x C 11.4800 -15.1900
10 N1y N 10.8500 -16.4500
11 C1x C 9.5200 -16.7300
12 C3b C 7.1228 -12.3901
13 N3a N 7.1228 -10.9901
14 C5a C 11.7054 -17.5583
15 C1d C 13.1054 -17.5583
16 O5a O 11.0804 -18.8303
17 C1c C 13.8066 -18.7727
18 C1a C 13.7964 -16.3613
19 C1a C 14.4900 -17.5583
20 X F 15.1899 -18.7725
21 X F 13.1081 -19.9827
BOND 22
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 8 9 1
8 9 10 1
9 7 8 1
10 4 11 1
11 5 7 1
12 10 11 1
13 6 12 1
14 12 13 3
15 10 14 1
16 14 15 1
17 14 16 2
18 15 17 1
19 15 18 1
20 15 19 1
21 17 20 1
22 17 21 1
|
|---|
