| Entry |
|
|---|
| Name |
Rigosertib sodium (JAN/USAN) |
|---|
| Formula |
C21H24NO8S. Na
|
|---|
| Exact mass |
473.1120
|
|---|
| Mol weight |
473.47
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Polo-like kinase inhibitor |
|---|
| Target |
PLK1 [HSA: 5347] [KO: K06631] phosphatidylinositol 3-kinases |
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Serine/threonine kinases
Other
PLK1
D10155 Rigosertib sodium (JAN/USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 32
1 C8y C 16.1000 -21.7700
2 C8x C 16.1000 -23.1700
3 C8y C 17.2900 -23.8700
4 C8y C 18.4800 -23.1700
5 C8y C 18.4800 -21.7700
6 C8x C 17.2900 -21.0700
7 O2a O 19.7400 -21.0700
8 C1a C 19.7400 -19.6700
9 C2b C 19.7400 -23.8700
10 C2b C 20.9300 -23.1700
11 S4a S 22.1200 -23.8700
12 C1b C 23.3100 -23.1700
13 C8y C 24.5000 -23.8700
14 C8x C 24.5000 -25.2700
15 C8x C 25.7600 -25.9700
16 C8y C 26.9500 -25.2700
17 C8y C 26.9500 -23.8700
18 C8x C 25.7600 -23.1700
19 N1b N 28.2100 -23.1700
20 C1b C 29.4000 -23.8700
21 C6a C 30.5900 -23.1700
22 O6a O 31.7800 -23.8700 #-
23 O6a O 30.5900 -21.7700
24 O2a O 28.2100 -25.9700
25 C1a C 29.4000 -25.2700
26 O2a O 14.8400 -21.0700
27 C1a C 13.6500 -21.7700
28 O2a O 17.2900 -25.2700
29 C1a C 16.0300 -25.9700
30 O3c O 21.1400 -24.8500
31 O3c O 22.8200 -25.0600
32 Z Na 32.4100 -25.4100 #+
BOND 32
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 4 9 1
10 9 10 2
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 16 17 1
18 17 18 2
19 13 18 1
20 17 19 1
21 19 20 1
22 20 21 1
23 21 22 1
24 21 23 2
25 16 24 1
26 24 25 1
27 1 26 1
28 26 27 1
29 3 28 1
30 28 29 1
31 11 30 2
32 11 31 2
|
|---|
