| Entry |
|
|---|
| Name |
Alisertib sodium (USAN);
Alisertib sodium hydrate |
|---|
| Formula |
C27H19ClFN4O4. Na. H2O
|
|---|
| Exact mass |
558.1082
|
|---|
| Mol weight |
558.92
|
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| Structure |
|
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| Simcomp |
|
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| Remark |
|
|---|
| Efficacy |
Antineoplastic, Serine/threonine kinase inhibitor |
|---|
| Target |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Serine/threonine kinases
AGC group
AURKA
D10086 Alisertib sodium (USAN)
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 39
1 C8y C 25.7600 -21.3500
2 C8y C 25.7600 -22.7500
3 C8x C 24.5700 -23.4500
4 N5x N 23.3100 -22.7500
5 C8y C 23.3100 -21.3500
6 N5x N 24.5700 -20.6500
7 N1b N 22.1200 -20.6500
8 C8y C 20.8600 -21.3500
9 C8x C 20.8600 -22.7500
10 C8x C 19.6000 -23.4500
11 C8y C 18.4100 -22.7500
12 C8y C 18.4100 -21.3500
13 C8x C 19.6000 -20.6500
14 C6a C 17.2200 -23.4500
15 O6a O 16.0300 -22.7500 #-
16 O2a O 17.2200 -20.6500
17 C1a C 16.0300 -21.3500
18 O6a O 17.2200 -24.8500
19 C8y C 26.8800 -20.4400
20 C8y C 28.2100 -20.7900
21 C2y C 28.8400 -22.0500
22 N2x N 28.2100 -23.3100
23 C1x C 26.8800 -23.5900
24 C8y C 30.2400 -22.0500
25 C8y C 30.9400 -20.8600
26 C8x C 32.3400 -20.8600
27 C8x C 33.0400 -22.0500
28 C8x C 32.3400 -23.2400
29 C8y C 30.9400 -23.2400
30 O2a O 30.2400 -19.6700
31 X F 30.2400 -24.4300
32 C1a C 30.9400 -18.4800
33 C8x C 26.5300 -19.1100
34 C8x C 27.5100 -18.0600
35 C8y C 28.8400 -18.4100
36 C8x C 29.1900 -19.8100
37 X Cl 29.8200 -17.4300
38 Z Na 14.7700 -24.5700 #+
39 O0 O 35.3500 -22.1900
BOND 41
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 8 9 2
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 8 13 1
15 11 14 1
16 14 15 1
17 12 16 1
18 16 17 1
19 14 18 2
20 20 21 1
21 21 22 2
22 19 20 1
23 2 23 1
24 1 19 1
25 22 23 1
26 21 24 1
27 24 25 2
28 25 26 1
29 26 27 2
30 27 28 1
31 28 29 2
32 24 29 1
33 25 30 1
34 29 31 1
35 30 32 1
36 19 33 2
37 33 34 1
38 34 35 2
39 35 36 1
40 20 36 2
41 35 37 1
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