| Entry |
|
|---|
| Name |
Estramustine (USAN/INN) |
|---|
| Formula |
C23H31Cl2NO3
|
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| Exact mass |
439.1681
|
|---|
| Mol weight |
440.4031
|
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| Structure |
|
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| Simcomp |
|
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| Class |
Antineoplastic
DG01677 Alkylating agent
DG01678 Nitrogen mustard analog
|
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| Remark |
| Product (DG00724): | D06397<JP/US> |
|
|---|
| Efficacy |
Antineoplastic, Alkylating agent |
|---|
| Comment |
Nitrogen mustard analogs
|
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| Target |
|
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| Interaction |
|
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| Structure map |
| map07040 | Antineoplastics - alkylating agents |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 ANTINEOPLASTIC AGENTS
L01X OTHER ANTINEOPLASTIC AGENTS
L01XX Other antineoplastic agents
L01XX11 Estramustine
D04066 Estramustine (USAN/INN)
Drug groups [BR:br08330]
Antineoplastic
DG01677 Alkylating agent
DG01678 Nitrogen mustard analog
DG00724 Estramustine
D04066 Estramustine
Target-based classification of drugs [BR:br08310]
Enzymes
Oxidoreductases (EC1)
Dehydrogenases
SRD5A2
D04066 Estramustine (USAN/INN)
Not elsewhere classified
Cellular process
Cytoskeleton
TUBB
D04066 Estramustine (USAN/INN)
Prodrugs [br08324.html]
D04066
Drug groups [BR:br08330]
Antineoplastic
DG01677 Alkylating agent
DG01678 Nitrogen mustard analog
DG00724 Estramustine
Prodrugs [br08324.html]
DG00724
|
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| Other DBs |
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| KCF data |
ATOM 29
1 C8x C 23.2713 -17.0398
2 C8y C 23.2713 -18.4089
3 C8x C 24.4570 -19.0899
4 C8x C 24.4570 -16.3519
5 C8y C 25.6427 -17.0398
6 C8y C 25.6367 -18.4089
7 C1x C 26.8166 -19.0952
8 C1x C 28.0093 -18.4192
9 C1y C 26.8284 -16.3571
10 C1y C 28.0093 -17.0531
11 C1x C 28.0321 -14.3224
12 C1x C 26.8399 -14.9918
13 C1z C 29.2062 -15.0113
14 C1y C 29.1893 -16.3725
15 C1x C 31.5481 -16.4016
16 C1x C 31.5647 -15.0406
17 C1y C 30.3973 -14.3488
18 O7a O 22.0780 -19.0830
19 C7a C 20.8917 -18.4020
20 O6a O 20.8846 -17.0328
21 N1c N 19.7052 -19.0759
22 C1b C 19.6981 -20.4448
23 C1b C 18.5115 -18.3949
24 C1a C 29.1967 -13.6420
25 O1a O 30.3900 -12.9749
26 C1b C 18.5131 -16.9687
27 X Cl 17.2934 -16.2626
28 C1b C 20.9026 -21.1488
29 X Cl 20.9026 -22.5458
BOND 32
1 6 7 1
2 7 8 1
3 13 14 1
4 15 16 1
5 16 17 1
6 17 13 1
7 14 15 1
8 8 10 1
9 2 18 1
10 9 5 1
11 18 19 1
12 5 4 1
13 19 20 2
14 4 1 2
15 19 21 1
16 21 22 1
17 1 2 1
18 9 10 1
19 10 14 1
20 21 23 1
21 13 11 1
22 11 12 1
23 12 9 1
24 13 24 1 #Up
25 2 3 2
26 17 25 1 #Up
27 3 6 1
28 5 6 2
29 23 26 1
30 26 27 1
31 22 28 1
32 28 29 1
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