| Entry |
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| Name |
Irinotecan (INN);
Biotecan (TN) |
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| Formula |
C33H38N4O6
|
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| Exact mass |
586.2791
|
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| Mol weight |
586.678
|
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| Structure |
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| Simcomp |
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| Class |
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| Remark |
| Product (DG00726): | D01061<JP/US> |
|
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| Efficacy |
Antineoplastic, Topoisomerase I inhibitor |
|---|
| Comment |
Camptothecin [CPD: C01897] derivative
Active form of prodrug: SN-38 [CPD: C11173]
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| Target |
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| Metabolism |
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| Interaction |
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| Structure map |
| map07042 | Antineoplastics - agents from natural products |
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| Other map |
| map00983 | Drug metabolism - other enzymes |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 ANTINEOPLASTIC AGENTS
L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
L01CE Topoisomerase 1 (TOP1) inhibitors
L01CE02 Irinotecan
D08086 Irinotecan (INN)
Drug groups [BR:br08330]
Antineoplastic
DG01529 Topoisomerase inhibitor
DG01526 Topoisomerase I inhibitor
DG00726 Irinotecan
D08086 Irinotecan
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00726 Irinotecan
D08086 Irinotecan
DG02970 CES substrate
DG00726 Irinotecan
D08086 Irinotecan
DG02924 UGT substrate
DG03183 UGT1A1 substrate
DG00726 Irinotecan
D08086 Irinotecan
Target-based classification of drugs [BR:br08310]
Enzymes
Isomerases (EC5)
DNA topoisomerase
TOP1
D08086 Irinotecan (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D08086
Prodrugs [br08324.html]
D08086
Drug groups [BR:br08330]
Antineoplastic
DG01529 Topoisomerase inhibitor
DG01526 Topoisomerase I inhibitor
DG00726 Irinotecan
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00726 Irinotecan
DG02970 CES substrate
DG00726 Irinotecan
DG02924 UGT substrate
DG03183 UGT1A1 substrate
DG00726 Irinotecan
Prodrugs [br08324.html]
DG00726
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| Other DBs |
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| KCF data |
ATOM 43
1 C8y C 23.4500 -17.5000
2 C8x C 23.4500 -18.9000
3 C8x C 24.6400 -19.6000
4 C8y C 25.8300 -18.9000
5 C8y C 25.8300 -17.5000
6 C8x C 24.6400 -16.8000
7 N5x N 27.0900 -19.6000
8 C8y C 28.2800 -18.9000
9 C8y C 28.2800 -17.5000
10 C8y C 27.0900 -16.8000
11 O7a O 22.1900 -16.8000
12 C7a C 21.0000 -17.5000
13 O6a O 21.0000 -18.9000
14 N1y N 19.8100 -16.8000
15 C1x C 19.8100 -15.4700
16 C1x C 18.5500 -14.7700
17 C1y C 17.3600 -15.4700
18 C1x C 17.3600 -16.8000
19 C1x C 18.5500 -17.5000
20 N1y N 16.1700 -14.7700
21 C1x C 16.1700 -13.3700
22 C1x C 14.9100 -12.6700
23 C1x C 13.7200 -13.3700
24 C1x C 13.7200 -14.7700
25 C1x C 14.9100 -15.4700
26 C8y C 29.6100 -19.3200
27 N4y N 30.4500 -18.2000
28 C1x C 29.6100 -17.0800
29 C8y C 31.7800 -18.2000
30 C8y C 32.4800 -19.3900
31 C8y C 31.8500 -20.5800
32 C8x C 30.3800 -20.5800
33 C1z C 32.5500 -21.7700
34 C7x C 33.8800 -21.7700
35 O7x O 34.5100 -20.5800
36 C1x C 33.8100 -19.3900
37 O5x O 32.4800 -16.9400
38 O6a O 34.5800 -23.0300
39 C1b C 27.0900 -15.4700
40 C1a C 25.8300 -14.7700
41 C1b C 31.1500 -21.7700
42 O1a O 32.5500 -23.2400
43 C1a C 30.4500 -23.0300
BOND 49
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 1 11 1
13 11 12 1
14 12 13 2
15 12 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 17 18 1
20 18 19 1
21 14 19 1
22 17 20 1
23 20 21 1
24 21 22 1
25 22 23 1
26 23 24 1
27 24 25 1
28 20 25 1
29 8 26 1
30 26 27 1
31 27 28 1
32 9 28 1
33 27 29 1
34 29 30 1
35 30 31 2
36 31 32 1
37 31 33 1
38 33 34 1
39 34 35 1
40 35 36 1
41 30 36 1
42 32 26 2
43 29 37 2
44 34 38 2
45 10 39 1
46 39 40 1
47 33 41 1 #Down
48 33 42 1 #Up
49 41 43 1
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