KEGG   DRUG: Pemetrexed sodium hydrateHelp
Entry
D06503                      Drug                                   

Name
Pemetrexed sodium hydrate (JAN);
Pemetrexed disodium heptahydrate;
Alimta (TN)
Product
Formula
C20H19N5O6. 7H2O. 2Na
Exact mass
597.187
Mol weight
597.4813
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Remark
Therapeutic category: 4229
ATC code: L01BA04
Chemical structure group: DG00682
Product (DG00682): D06503<JP/US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Non-small cell lung cancer [DS:H00014]
Mesothelioma [DS:H00015]
Target
TYMS [HSA:7298] [KO:K00560]
DHFR [HSA:1719 200895] [KO:K00287]
GART [HSA:2618] [KO:K11787]
  Pathway
hsa00230  Purine metabolism
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Drug 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>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4229  Others
     D06503  Pemetrexed sodium hydrate (JAN)
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>
Antineoplastics [br08340.html]
 D06503
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
BRITE hierarchy
Other DBs
PubChem: 47208159
ChEBI: 63723
DrugBank: DB00642
LigandBox: D06503
LinkDB All DBs
KCF data Show

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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