| Entry |
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| Name |
|
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| Formula |
C22H23N3O4
|
|---|
| Exact mass |
393.1689
|
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| Mol weight |
393.4357
|
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| Structure |
   |
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| Simcomp |
 |
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| Class |
Antineoplastic
DG01918 Tyrosine kinase inhibitor
DG01917 Receptor tyrosine kinase inhibitor
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG02913 CYP3A4 substrate
|
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| Remark |
| Product (DG00711): | D04023<JP/US> |
|
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| Efficacy |
Antineoplastic, Receptor tyrosine kinase inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576], CYP1A2 [HSA: 1544]
|
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| Interaction |
|
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| Structure map |
| map07045 | Antineoplastics - protein kinases inhibitors |
|
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| Other map |
| map01521 | EGFR tyrosine kinase inhibitor resistance |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 ANTINEOPLASTIC AGENTS
L01X OTHER ANTINEOPLASTIC AGENTS
L01XE Protein kinase inhibitors
L01XE03 Erlotinib
D07907 Erlotinib (INN)
Target-based classification of drugs [BR:br08310]
Protein kinases
Receptor tyrosine kinases (RTK)
EGFR family
EGFR
D07907 Erlotinib (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D07907
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| Other DBs |
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| LinkDB |
 |
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| KCF data |
ATOM 29
1 C8x C 18.6900 -14.7700
2 N5x N 18.6900 -16.1700
3 C8y C 20.0200 -16.8700
4 C8y C 21.2100 -16.1700
5 C8y C 21.2100 -14.7700
6 N5x N 20.0200 -14.0700
7 C8x C 22.4000 -16.8700
8 C8y C 23.5900 -16.1700
9 C8y C 23.5900 -14.7700
10 C8x C 22.4000 -14.0700
11 N1b N 20.0200 -18.2000
12 C8y C 21.2100 -18.9000
13 C8x C 21.2100 -20.3000
14 C8x C 22.4000 -21.0700
15 C8y C 23.5900 -20.3000
16 C8x C 23.5900 -18.9000
17 C8x C 22.4000 -18.2000
18 C3b C 24.7800 -21.0000
19 C3a C 26.0400 -21.7700
20 O2a O 24.7800 -14.0700
21 C1b C 26.0400 -14.7700
22 C1b C 27.2300 -14.0700
23 O2a O 28.4200 -14.7700
24 C1a C 29.6800 -14.0700
25 O2a O 24.7800 -16.8700
26 C1b C 26.0400 -16.1700
27 C1b C 27.2300 -16.8700
28 O2a O 28.4200 -16.1700
29 C1a C 29.6800 -16.8700
BOND 31
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 11 12 1
14 12 13 2
15 13 14 1
16 14 15 2
17 15 16 1
18 16 17 2
19 12 17 1
20 15 18 1
21 18 19 3
22 9 20 1
23 20 21 1
24 21 22 1
25 22 23 1
26 23 24 1
27 8 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
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