| Entry |
|
|---|
| Name |
Ensartinib (USAN) |
|---|
| Formula |
C26H27Cl2FN6O3
|
|---|
| Exact mass |
560.1506
|
|---|
| Mol weight |
561.43
|
|---|
| Structure |
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|---|
| Simcomp |
|
|---|
| Class |
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG03136 ALK inhibitor
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Metabolism |
|
|---|
| Interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG03136 ALK inhibitor
DG02996 Ensartinib
D11346 Ensartinib
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02996 Ensartinib
D11346 Ensartinib
Target-based classification of drugs [BR:br08310]
Protein kinases
Receptor tyrosine kinases (RTK)
ALK family
ALK (CD246)
D11346 Ensartinib (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D11346
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG03136 ALK inhibitor
DG02996 Ensartinib
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02996 Ensartinib
|
|---|
| Other DBs |
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| LinkDB |
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|---|
| KCF data |
ATOM 38
1 C8x C 27.0900 -16.3800
2 C8x C 27.0900 -17.7800
3 C8y C 25.9000 -18.4800
4 C8y C 24.6400 -17.7800
5 C8y C 24.6400 -16.3800
6 C8y C 25.9000 -15.6800
7 X Cl 25.9000 -14.2800
8 X F 25.9000 -19.8800
9 X Cl 23.4500 -18.4800
10 C1c C 23.4500 -15.6800
11 C1a C 22.2600 -16.3800
12 O2a O 23.4500 -14.2800
13 C8y C 22.2600 -13.5800
14 C8x C 21.0700 -14.2800
15 C8y C 19.8100 -13.5800
16 N5x N 19.8100 -12.1800
17 N5x N 21.0000 -11.4800
18 C8y C 22.2600 -12.1800
19 C5a C 18.6200 -14.2800
20 O5a O 18.6200 -15.6800
21 N1b N 17.4300 -13.5800
22 C8y C 16.2400 -14.2800
23 C8x C 16.2400 -15.6800
24 C8x C 14.9800 -16.3800
25 C8y C 13.7900 -15.6800
26 C8x C 13.7900 -14.2800
27 C8x C 14.9800 -13.5800
28 C5a C 12.6000 -16.3800
29 N1y N 11.4100 -15.6800
30 O5a O 12.6000 -17.7800
31 C1x C 10.2200 -16.3800
32 C1y C 8.9600 -15.6800
33 N1x N 8.9600 -14.2800
34 C1y C 10.1500 -13.5800
35 C1x C 11.4100 -14.2800
36 C1a C 10.1500 -12.1800
37 C1a C 7.7700 -16.3800
38 N1a N 23.4500 -11.4800
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 6 7 1
8 3 8 1
9 4 9 1
10 5 10 1
11 10 11 1 #Up
12 10 12 1
13 12 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 16 17 1
18 17 18 2
19 13 18 1
20 15 19 1
21 19 20 2
22 19 21 1
23 21 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 25 28 1
31 28 29 1
32 28 30 2
33 29 31 1
34 31 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 29 35 1
39 34 36 1 #Down
40 32 37 1 #Down
41 18 38 1
|
|---|
