| Entry |
|
|---|
| Name |
Neratinib (USAN/INN) |
|---|
| Formula |
C30H29ClN6O3
|
|---|
| Exact mass |
556.1990
|
|---|
| Mol weight |
557.04
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG01917 Receptor tyrosine kinase inhibitor
DG03158 HER2 inhibitor
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
Unclassified
DG03306 FMO substrate
|
|---|
| Remark |
| Product (DG02303): | D10898<US> |
|
|---|
| Efficacy |
Antineoplastic, Receptor tyrosine kinase inhibitor |
|---|
| Target |
|
|---|
| Pathway |
| hsa01521 | EGFR tyrosine kinase inhibitor resistance |
|
|---|
| Metabolism |
|
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| Interaction |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 ANTINEOPLASTIC AGENTS
L01E PROTEIN KINASE INHIBITORS
L01EH Human epidermal growth factor receptor 2 (HER2) tyrosine kinase inhibitors
L01EH02 Neratinib
D08950 Neratinib (USAN/INN)
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG01917 Receptor tyrosine kinase inhibitor
DG03158 HER2 inhibitor
DG02303 Neratinib
D08950 Neratinib
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG02303 Neratinib
D08950 Neratinib
Unclassified
DG03306 FMO substrate
DG02303 Neratinib
D08950 Neratinib
Target-based classification of drugs [BR:br08310]
Protein kinases
Receptor tyrosine kinases (RTK)
EGFR family
EGFR
D08950 Neratinib (USAN/INN)
ERBB2 (HER2, CD340)
D08950 Neratinib (USAN/INN)
ERBB4 (HER4)
D08950 Neratinib (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D08950
Drug groups [BR:br08330]
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG01917 Receptor tyrosine kinase inhibitor
DG03158 HER2 inhibitor
DG02303 Neratinib
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG02303 Neratinib
Unclassified
DG03306 FMO substrate
DG02303 Neratinib
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 40
1 C8y C 18.1236 -13.7485
2 C8y C 18.1236 -12.3526
3 C8x C 16.9371 -11.6547
4 C8y C 15.6807 -12.3526
5 C8y C 15.6807 -13.7485
6 C8x C 16.9371 -14.4465
7 N5x N 14.4942 -11.6547
8 C8x C 13.3077 -12.3526
9 C8y C 13.3077 -13.7485
10 C8y C 14.4942 -14.4465
11 N1b N 14.4942 -15.8424
12 C8y C 15.6807 -16.5404
13 C3b C 12.1910 -14.4465
14 N3a N 10.9346 -15.1444
15 C8x C 16.8673 -15.8424
16 C8x C 18.1236 -16.5404
17 C8y C 18.1236 -17.8665
18 C8y C 16.9371 -18.5644
19 C8x C 15.6807 -17.8665
20 X Cl 16.9371 -19.9603
21 O2a O 19.3325 -18.5644
22 C1b C 20.5414 -17.8665
23 C8y C 21.7503 -18.5644
24 N5x N 21.7503 -19.9603
25 C8x C 22.9591 -20.6583
26 C8x C 24.1681 -19.9603
27 C8x C 24.1681 -18.5644
28 C8x C 22.9591 -17.8665
29 O2a O 19.3577 -11.6472
30 N1b N 19.3312 -14.4390
31 C1b C 19.3577 -10.2472
32 C1a C 20.6062 -9.5266
33 C5a C 20.5405 -13.7341
34 C2b C 21.7268 -14.4125
35 O5a O 20.5349 -12.3202
36 C2b C 22.9130 -13.7209
37 C1b C 24.1106 -14.4058
38 N1c N 25.2910 -13.7176
39 C1a C 26.4915 -14.4041
40 C1a C 25.2852 -12.3201
BOND 43
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 7 8 2
9 8 9 1
10 9 10 2
11 5 10 1
12 10 11 1
13 11 12 1
14 9 13 1
15 13 14 3
16 12 15 2
17 15 16 1
18 16 17 2
19 17 18 1
20 18 19 2
21 12 19 1
22 18 20 1
23 17 21 1
24 21 22 1
25 22 23 1
26 23 24 2
27 24 25 1
28 25 26 2
29 26 27 1
30 27 28 2
31 23 28 1
32 2 29 1
33 1 30 1
34 29 31 1
35 31 32 1
36 30 33 1
37 33 34 1
38 33 35 2
39 34 36 2
40 36 37 1
41 37 38 1
42 38 39 1
43 38 40 1
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