| Entry |
|
|---|
| Name |
Buparlisib hydrochloride (JAN/USAN) |
|---|
| Formula |
C18H21F3N6O2. HCl
|
|---|
| Exact mass |
446.1445
|
|---|
| Mol weight |
446.85
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Antineoplastic
DG03139 PI3K inhibitor
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Phosphatidylinositol 3-kinase inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Drug groups [BR:br08330]
Antineoplastic
DG03139 PI3K inhibitor
DG01823 Buparlisib
D10609 Buparlisib hydrochloride
Target-based classification of drugs [BR:br08310]
Enzymes
Transferases (EC2)
Phosphotransferase
PIK3C
D10609 Buparlisib hydrochloride (JAN/USAN)
Drug groups [BR:br08330]
Antineoplastic
DG03139 PI3K inhibitor
DG01823 Buparlisib
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 30
1 C1x C 15.2878 -12.0105
2 C1x C 15.2878 -13.4071
3 N1y N 16.4749 -14.1054
4 C1x C 17.7319 -13.4071
5 C1x C 17.7319 -12.0105
6 O2x O 16.4749 -11.3121
7 C8y C 16.4749 -15.5021
8 N5x N 15.2878 -16.2004
9 C8y C 15.2878 -17.5970
10 C8x C 16.4749 -18.2954
11 C8y C 17.7319 -17.5970
12 N5x N 17.7319 -16.2004
13 N1y N 14.1007 -18.2954
14 C1x C 12.9136 -17.5970
15 C1x C 11.6565 -18.2954
16 O2x O 11.6565 -19.6920
17 C1x C 12.8437 -20.3903
18 C1x C 14.1007 -19.6920
19 C8y C 18.9191 -18.2954
20 C8y C 18.9191 -19.6920
21 C8x C 20.1761 -20.3903
22 C8y C 21.3632 -19.6920
23 N5x N 21.3632 -18.2954
24 C8x C 20.1761 -17.5970
25 C1d C 17.7319 -20.3903
26 N1a N 22.5503 -20.3903
27 X F 18.4319 -21.6027
28 X F 17.0319 -19.1778
29 X F 16.5195 -21.0903
30 X Cl 25.5531 -16.4099
BOND 32
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 3 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 7 12 1
14 9 13 1
15 13 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 17 18 1
20 13 18 1
21 11 19 1
22 19 20 2
23 20 21 1
24 21 22 2
25 22 23 1
26 23 24 2
27 19 24 1
28 20 25 1
29 22 26 1
30 25 27 1
31 25 28 1
32 25 29 1
|
|---|
