Entry |
|
Name |
Ledoxantrone trihydrochloride (USAN); Sedoxantrone trihydrochloride |
Formula |
C21H27N5OS. 3HCl
|
Exact mass |
505.1237
|
Mol weight |
506.9198
|
Structure |
|
Class |
Antineoplastic
DG01727 Anthraquinone antineoplastic
DG01529 Topoisomerase inhibitor
DG01527 Topoisomerase II inhibitor
|
Efficacy |
Antineoplastic, Topoisomerase II inhibitor |
Comment |
anthraquinone derivative
|
Target |
|
Brite |
Drug groups [BR:br08330]
Antineoplastic
DG01727 Anthraquinone antineoplastic
D04685 Ledoxantrone trihydrochloride
DG01529 Topoisomerase inhibitor
DG01527 Topoisomerase II inhibitor
D04685 Ledoxantrone trihydrochloride
Target-based classification of drugs [BR:br08310]
Enzymes
Isomerases (EC5)
DNA topoisomerase
TOP2
D04685 Ledoxantrone trihydrochloride (USAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 31
1 C8x C 12.8800 -16.9400
2 C8y C 12.8800 -18.3400
3 C8x C 14.0924 -19.0400
4 C8y C 15.3049 -18.3400
5 C8y C 15.3049 -16.9400
6 C8x C 14.0924 -16.2400
7 S2x S 16.5173 -19.0400
8 C8y C 17.7297 -18.3400
9 C8y C 17.7297 -16.9400
10 C8y C 16.5173 -16.2400
11 C8y C 18.9422 -19.0400
12 C8x C 20.1546 -18.3400
13 C8x C 20.1546 -16.9400
14 C8y C 18.9422 -16.2400
15 N4y N 18.9422 -14.8400
16 N5x N 16.5173 -14.8400
17 O1a O 11.6676 -19.0400
18 N1b N 18.9422 -20.4397
19 C1b C 20.1754 -21.1520
20 C1b C 21.3815 -20.4559
21 N1a N 22.5633 -21.1384
22 C1b C 19.8140 -13.7230
23 C1b C 21.1961 -13.7065
24 N1c N 21.8792 -12.4903
25 C1b C 23.3099 -12.4740
26 C1a C 24.0021 -11.2431
27 C1b C 21.1600 -11.2778
28 C1a C 19.7402 -11.2947
29 X Cl 24.0100 -16.7300
30 X Cl 24.0100 -16.7300
31 X Cl 24.0100 -16.7300
BOND 31
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 1
9 8 9 1
10 9 10 1
11 5 10 1
12 8 11 2
13 11 12 1
14 12 13 2
15 13 14 1
16 9 14 2
17 14 15 1
18 15 16 1
19 16 10 2
20 2 17 1
21 11 18 1
22 18 19 1
23 19 20 1
24 20 21 1
25 15 22 1
26 22 23 1
27 23 24 1
28 24 25 1
29 25 26 1
30 24 27 1
31 27 28 1
BRACKET 1 22.4000 -17.6400 22.4000 -15.8200
1 24.9200 -15.8200 24.9200 -17.6400
1 3
ORIGINAL 1 29
REPEAT 1 30 31
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