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KEGG   
Entry
D06503                      Drug                                   
Name
Pemetrexed sodium hydrate (JAN);
Pemetrexed disodium heptahydrate;
Alimta (TN)
Product
  Generic
Formula
C20H19N5O6. 7H2O. 2Na
Exact mass
597.1870
Mol weight
597.48
Structure
Simcomp
Class
Antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Remark
Therapeutic category: 4229
ATC code: L01BA04
Chemical structure group: DG00682
Product (DG00682): D07472<US> D03828<US> D06503<JP/US> D10596<JP/US> D11352<US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Non-small cell lung cancer [DS:H00014]
Mesothelioma [DS:H00015]
Target
TYMS [HSA:7298] [KO:K00560]
DHFR [HSA:1719200895] [KO:K00287]
GART [HSA:2618] [KO:K11787]
  Pathway
hsa00230  Purine metabolism
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA04 Pemetrexed
      D06503  Pemetrexed sodium hydrate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antimetabolites
   Pemetrexed
    D06503  Pemetrexed sodium hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4229  Others
     D06503  Pemetrexed sodium hydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG00682  Pemetrexed
     D06503  Pemetrexed sodium hydrate
Drug classes [BR:br08332]
 Antineoplastic
  DG02018  Antimetabolite
   D06503  Pemetrexed sodium hydrate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D06503  Pemetrexed sodium hydrate (JAN) <JP/US>
  Transferases (EC2)
   Methyltransferases
    TYMS
     D06503  Pemetrexed sodium hydrate (JAN) <JP/US>
  Ligases (EC6)
   GART
    GART
     D06503  Pemetrexed sodium hydrate (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D06503
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06503
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06503
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06503
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG00682  Pemetrexed
Other DBs
PubChem: 47208159
ChEBI: 63723
LigandBox: D06503
LinkDB
KCF data

ATOM        40
            1   O0  O    29.6800  -19.5300
            2   C8x C    15.2816  -15.9943
            3   C8y C    15.2816  -14.5968
            4   C8x C    16.4695  -13.8281
            5   C8x C    17.7273  -14.5968
            6   C8y C    17.7273  -15.9943
            7   C8x C    16.4695  -16.6931
            8   C1b C    14.0937  -13.8281
            9   C1b C    12.8359  -14.5968
            10  C8y C    11.6615  -13.8511
            11  C8y C    10.3457  -13.3958
            12  C8y C    10.3394  -11.9983
            13  N4x N    11.6793  -11.6009
            14  C8x C    12.4950  -12.7293
            15  C8y C     9.1191  -14.0865
            16  N4x N     7.9689  -13.2669
            17  C8y C     7.9771  -11.8971
            18  N5x N     9.1759  -11.2209
            19  N1a N     6.8135  -11.1197
            20  C5a C    18.9152  -16.6931
            21  N1b N    20.1730  -15.9943
            22  C1c C    21.3609  -16.6931
            23  C1b C    22.5488  -15.9943
            24  C1b C    23.8066  -16.6931
            25  C6a C    24.9946  -15.9943
            26  O6a O    26.1825  -16.6931 #-
            27  O5a O    18.9152  -18.0907
            28  C6a C    21.3609  -18.0907
            29  O6a O    22.5488  -18.7894 #-
            30  O6a O    20.1730  -18.7894
            31  O6a O    24.9946  -14.5968
            32  O5x O     9.0692  -15.4423
            33  Z   Na   24.2259  -18.7894 #+
            34  Z   Na   27.7198  -16.6931 #+
            35  O0  O    29.6800  -19.5300
            36  O0  O    29.6800  -19.5300
            37  O0  O    29.6800  -19.5300
            38  O0  O    29.6800  -19.5300
            39  O0  O    29.6800  -19.5300
            40  O0  O    29.6800  -19.5300
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   10  14 2
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   17  19 1
            21    6  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   20  27 2
            29   22  28 1 #Up
            30   28  29 1
            31   28  30 2
            32   25  31 2
            33   15  32 2
BRACKET     1    27.4400  -20.3700   27.4400  -18.5500
            1    30.4500  -18.5500   30.4500  -20.3700
            1  7
 ORIGINAL  1    1
 REPEAT    1   35  36  37  38  39  40

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