| Entry |
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| Name |
Pemetrexed sodium hemipentahydrate (JAN);
Pemetrexed disodium hemipentahydrate;
Pemetrexed accord (TN)
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| Formula |
(C20H19N5O6. 2Na)2. 5H2O
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| Exact mass |
1032.279
|
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| Mol weight |
1032.825
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| Structure |
   |
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| Class |
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| Remark |
| Product (DG00682): | D06503<JP/US> |
|
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| Efficacy |
Antineoplastic, Antimetabolite |
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| Target |
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| Pathway |
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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
L01B ANTIMETABOLITES
L01BA Folic acid analogues
L01BA04 Pemetrexed
D10596 Pemetrexed sodium hemipentahydrate (JAN)
Target-based classification of drugs [BR:br08310]
Enzymes
Oxidoreductases (EC1)
Dihydrofolate reductase
DHFR
D10596 Pemetrexed sodium hemipentahydrate (JAN)
Transferases (EC2)
Methyltransferases
TYMS
D10596 Pemetrexed sodium hemipentahydrate (JAN)
Ligases (EC6)
GART
GART
D10596 Pemetrexed sodium hemipentahydrate (JAN)
New drug approvals in Europe [br08329.html]
European public assessment reports (EPAR) authorised medicine
D10596
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 71
1 C8x C 16.8000 -15.1900
2 C8y C 16.8000 -13.8600
3 C8x C 17.9900 -13.0900
4 C8x C 19.2500 -13.8600
5 C8y C 19.2500 -15.1900
6 C8x C 17.9900 -15.8900
7 C1b C 15.6100 -13.0900
8 C1b C 14.3500 -13.8600
9 C8y C 13.1600 -13.0900
10 C8y C 11.8339 -12.6580
11 C8y C 11.8021 -11.2583
12 N4x N 13.1369 -10.8359
13 C8x C 13.9744 -11.9512
14 C8y C 10.6178 -13.3733
15 N4x N 9.5490 -12.5589
16 C8y C 9.4911 -11.2407
17 N5x N 10.6634 -10.4439
18 N1a N 8.3524 -10.4263
19 C5a C 20.4400 -15.8900
20 N1b N 21.7000 -15.1900
21 C1c C 22.8900 -15.8900
22 C1b C 24.0800 -15.1900
23 C1b C 25.3400 -15.8900
24 C6a C 26.5300 -15.1900
25 O6a O 27.7200 -15.8900 #-
26 O5a O 20.4400 -17.2900
27 C6a C 22.8900 -17.2900
28 O6a O 24.0800 -17.9900 #-
29 O6a O 21.7000 -17.9900
30 O6a O 26.5300 -13.8600
31 O5x O 10.6333 -14.6753
32 Z Na 25.7600 -17.9900 #+
33 Z Na 29.2600 -15.8900 #+
34 O0 O 23.7300 -22.6100
35 C8x C 16.8000 -15.1900
36 C8y C 16.8000 -13.8600
37 C8x C 17.9900 -13.0900
38 C8x C 19.2500 -13.8600
39 C8y C 19.2500 -15.1900
40 C8x C 17.9900 -15.8900
41 C5a C 20.4400 -15.8900
42 N1b N 21.7000 -15.1900
43 C1c C 22.8900 -15.8900
44 C1b C 24.0800 -15.1900
45 C1b C 25.3400 -15.8900
46 C6a C 26.5300 -15.1900
47 O6a O 27.7200 -15.8900 #-
48 O6a O 26.5300 -13.8600
49 C6a C 22.8900 -17.2900
50 O6a O 24.0800 -17.9900 #-
51 O6a O 21.7000 -17.9900
52 O5a O 20.4400 -17.2900
53 C1b C 15.6100 -13.0900
54 C1b C 14.3500 -13.8600
55 C8y C 13.1600 -13.0900
56 C8y C 11.8339 -12.6580
57 C8y C 11.8021 -11.2583
58 N4x N 13.1369 -10.8359
59 C8x C 13.9744 -11.9512
60 N5x N 10.6634 -10.4439
61 C8y C 9.4911 -11.2407
62 N4x N 9.5490 -12.5589
63 C8y C 10.6178 -13.3733
64 O5x O 10.6333 -14.6753
65 N1a N 8.3524 -10.4263
66 Z Na 25.7600 -17.9900 #+
67 Z Na 29.2600 -15.8900 #+
68 O0 O 23.7300 -22.6100
69 O0 O 23.7300 -22.6100
70 O0 O 23.7300 -22.6100
71 O0 O 23.7300 -22.6100
BOND 66
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 2 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 1
14 9 13 2
15 10 14 1
16 14 15 1
17 15 16 1
18 16 17 2
19 11 17 1
20 16 18 1
21 5 19 1
22 19 20 1
23 20 21 1
24 21 22 1
25 22 23 1
26 23 24 1
27 24 25 1
28 19 26 2
29 21 27 1 #Up
30 27 28 1
31 27 29 2
32 24 30 2
33 14 31 2
34 35 36 2
35 36 37 1
36 37 38 2
37 38 39 1
38 39 40 2
39 35 40 1
40 36 53 1
41 53 54 1
42 54 55 1
43 55 56 1
44 56 57 2
45 57 58 1
46 58 59 1
47 55 59 2
48 56 63 1
49 63 62 1
50 62 61 1
51 61 60 2
52 57 60 1
53 61 65 1
54 39 41 1
55 41 42 1
56 42 43 1
57 43 44 1
58 44 45 1
59 45 46 1
60 46 47 1
61 41 52 2
62 43 49 1 #Up
63 49 50 1
64 49 51 2
65 46 48 2
66 63 64 2
BRACKET 1 5.8800 -19.1800 5.8800 -8.8900
1 31.0800 -8.8900 31.0800 -19.1800
1 2
ORIGINAL 1 1 2 3 4 5 6 19 20 21 22 23 24 25 30 27 28
1 29 26 7 8 9 10 11 12 13 17 16 15 14 31 18 32
1 33
REPEAT 1 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50
1 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66
1 67
2 21.2800 -23.5200 21.2800 -21.3500
2 24.7100 -21.3500 24.7100 -23.5200
2 5
ORIGINAL 2 34
REPEAT 2 68 69 70 71
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