| Entry |
|
|---|
| Name |
Ipatasertib (USAN/INN) |
|---|
| Formula |
C24H32ClN5O2
|
|---|
| Exact mass |
457.2245
|
|---|
| Mol weight |
457.99
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, AKT serine/threonine kinase inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Serine/threonine kinases
AGC group
AKT (PKB)
D10641 Ipatasertib (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 32
1 C8y C 15.8228 -16.3376
2 C8x C 14.6324 -17.0292
3 C8x C 14.6362 -18.4059
4 C8y C 15.8304 -19.0910
5 C8x C 17.0207 -18.3995
6 C8x C 17.0171 -17.0227
7 X Cl 15.7997 -20.3971
8 C1c C 15.8330 -14.9431
9 C1b C 14.3632 -14.1161
10 N1b N 13.1710 -14.8044
11 C1c C 11.9787 -14.1161
12 C1a C 10.7864 -14.8044
13 C1a C 11.9787 -12.7393
14 C5a C 17.0254 -14.2549
15 N1y N 18.2175 -14.9431
16 O5a O 17.0254 -12.8781
17 C1x C 18.2175 -16.3236
18 C1x C 19.4098 -17.0119
19 N1y N 20.6021 -16.3235
20 C1x C 20.6021 -14.9431
21 C1x C 19.4097 -14.2549
22 C8y C 21.7943 -17.0119
23 N5x N 21.7943 -18.3886
24 C8x C 22.9867 -19.0770
25 N5x N 24.1788 -18.3886
26 C8y C 24.1788 -17.0119
27 C8y C 22.9867 -16.3235
28 C1y C 25.2020 -16.0907
29 C1x C 24.6420 -14.8330
30 C1y C 23.2729 -14.9769
31 O1a O 26.3933 -16.5120
32 C1a C 22.2241 -13.8691
BOND 35
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 4 7 1
8 1 8 1
9 9 10 1
10 8 9 1 #Up
11 10 11 1
12 11 12 1
13 11 13 1
14 8 14 1
15 14 15 1
16 14 16 2
17 15 17 1
18 17 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 15 21 1
23 19 22 1
24 22 23 2
25 23 24 1
26 24 25 2
27 25 26 1
28 26 27 2
29 22 27 1
30 26 28 1
31 28 29 1
32 29 30 1
33 27 30 1
34 28 31 1 #Up
35 30 32 1 #Down
|
|---|
