| Entry |
|
|---|
| Name |
Canertinib dihydrochloride (USAN) |
|---|
| Formula |
C24H25ClFN5O3. 2HCl
|
|---|
| Exact mass |
557.1164
|
|---|
| Mol weight |
558.86
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG01917 Receptor tyrosine kinase inhibitor
|
|---|
| Efficacy |
Antineoplastic, Receptor tyrosine kinase inhibitor |
|---|
| Comment |
Treatment of epithelial tumors
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Interaction |
|
|---|
| Structure map |
| map07045 | Antineoplastics - protein kinase inhibitors |
|
|---|
| Brite |
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG01917 Receptor tyrosine kinase inhibitor
D03350 Canertinib dihydrochloride
Target-based classification of drugs [BR:br08310]
Protein kinases
Receptor tyrosine kinases (RTK)
EGFR family
EGFR
D03350 Canertinib dihydrochloride (USAN)
ERBB2 (HER2, CD340)
D03350 Canertinib dihydrochloride (USAN)
ERBB3 (HER3)
D03350 Canertinib dihydrochloride (USAN)
ERBB4 (HER4)
D03350 Canertinib dihydrochloride (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 36
1 C8x C 10.2362 -13.6880
2 N5x N 10.2362 -15.0869
3 C8y C 11.4477 -15.7864
4 C8y C 12.6592 -15.0869
5 C8y C 12.6592 -13.6880
6 N5x N 11.4477 -12.9886
7 C8x C 13.8707 -15.7864
8 C8y C 15.0822 -15.0869
9 C8y C 15.0822 -13.6880
10 C8x C 13.8707 -12.9886
11 N1b N 11.4477 -17.1854
12 N1b N 16.2964 -16.1379
13 C5a C 17.5098 -15.4373
14 C2b C 18.7220 -16.1364
15 C2a C 19.9336 -15.4369
16 C8y C 12.6599 -17.8852
17 C8x C 12.6599 -19.2837
18 C8y C 13.8714 -19.9832
19 C8y C 15.0828 -19.2837
20 C8x C 15.0828 -17.8852
21 C8x C 13.8714 -17.1858
22 X F 16.2966 -19.9844
23 X Cl 13.8714 -21.3879
24 O5a O 17.5093 -14.0700
25 O2a O 16.2568 -13.0102
26 C1b C 16.2568 -11.6102
27 C1b C 17.4524 -10.9199
28 C1b C 18.6480 -11.6104
29 N1y N 19.8353 -10.9249
30 C1x C 21.0265 -11.6129
31 C1x C 22.2390 -10.9131
32 O2x O 22.2392 -9.5131
33 C1x C 21.0480 -8.8251
34 C1x C 19.8354 -9.5249
35 X Cl 25.4100 -17.7100
36 X Cl 25.4100 -17.7100
BOND 37
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 4 7 2
8 7 8 1
9 8 9 2
10 9 10 1
11 5 10 2
12 3 11 1
13 8 12 1
14 12 13 1
15 13 14 1
16 14 15 2
17 11 16 1
18 16 17 2
19 17 18 1
20 18 19 2
21 19 20 1
22 20 21 2
23 16 21 1
24 19 22 1
25 18 23 1
26 13 24 2
27 9 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 30 31 1
34 31 32 1
35 32 33 1
36 33 34 1
37 29 34 1
BRACKET 1 23.8000 -18.5500 23.8000 -16.7300
1 26.3200 -16.7300 26.3200 -18.5500
1 2
ORIGINAL 1 35
REPEAT 1 36
|
|---|
