| Entry |
|
|---|
| Name |
Ipatasertib hydrochloride (JAN) |
|---|
| Formula |
C24H32ClN5O2. HCl
|
|---|
| Exact mass |
493.2011
|
|---|
| Mol weight |
494.45
|
|---|
| 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)
D11074 Ipatasertib hydrochloride (JAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 33
1 C8y C 15.8335 -15.9736
2 C8x C 14.6425 -16.6742
3 C8x C 14.6425 -18.0754
4 C8y C 15.9035 -18.7760
5 C8x C 17.0946 -18.0754
6 C8x C 17.0946 -16.6742
7 X Cl 15.8335 -20.0371
8 C1c C 15.9035 -14.5724
9 C1b C 14.3622 -13.7317
10 N1b N 13.1712 -14.4323
11 C1c C 11.9802 -13.7317
12 C1a C 10.7892 -14.4323
13 C1a C 11.9802 -12.3305
14 C5a C 17.0946 -13.8718
15 N1y N 18.2856 -14.5724
16 O5a O 17.0946 -12.4706
17 C1x C 18.2856 -15.9736
18 C1x C 19.4766 -16.6742
19 N1y N 20.6676 -15.9736
20 C1x C 20.6676 -14.5724
21 C1x C 19.4766 -13.8718
22 C8y C 21.9287 -16.6742
23 N5x N 21.9287 -18.0053
24 C8x C 23.1197 -18.7059
25 N5x N 24.3107 -18.0053
26 C8y C 24.3107 -16.6742
27 C8y C 23.1197 -15.9736
28 C1y C 25.3616 -15.6934
29 C1x C 24.8011 -14.4323
30 C1y C 23.3999 -14.5724
31 O1a O 26.5526 -16.1137
32 C1a C 22.3490 -13.4515
33 X Cl 27.3700 -20.0900
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
|
|---|
