| Entry |
|
|---|
| Name |
Alisertib (USAN) |
|---|
| Formula |
C27H20ClFN4O4
|
|---|
| Exact mass |
518.1157
|
|---|
| Mol weight |
518.92
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Serine/threonine kinase inhibitor |
|---|
| Target |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Serine/threonine kinases
AGC group
AURKA
D10085 Alisertib (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 37
1 C8y C 16.8000 -18.6900
2 C8y C 16.8000 -20.0900
3 C8x C 15.6100 -20.7900
4 N5x N 14.3500 -20.0900
5 C8y C 14.3500 -18.6900
6 N5x N 15.6100 -17.9900
7 N1b N 13.1600 -17.9900
8 C8y C 11.9700 -18.6900
9 C8x C 11.9700 -20.0900
10 C8x C 10.7100 -20.7900
11 C8y C 9.5200 -20.0900
12 C8y C 9.5200 -18.6900
13 C8x C 10.7100 -17.9900
14 C6a C 8.3300 -20.7900
15 O6a O 7.1400 -20.0900
16 O2a O 8.3300 -17.9900
17 C1a C 7.1400 -18.6900
18 O6a O 8.3300 -22.1900
19 C8y C 17.9200 -17.7800
20 C8y C 19.2500 -18.1300
21 C2y C 19.8800 -19.3900
22 N2x N 19.2500 -20.6500
23 C1x C 17.9200 -20.9300
24 C8y C 21.2800 -19.3900
25 C8y C 21.9800 -18.2000
26 C8x C 23.3800 -18.2000
27 C8x C 24.0800 -19.3900
28 C8x C 23.3800 -20.5800
29 C8y C 21.9800 -20.5800
30 O2a O 21.2800 -17.0100
31 X F 21.2800 -21.7700
32 C1a C 21.9800 -15.8200
33 C8x C 17.5700 -16.4500
34 C8x C 18.5500 -15.4000
35 C8y C 19.8800 -15.7500
36 C8x C 20.2300 -17.1500
37 X Cl 20.8600 -14.7700
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
|
|---|
