KEGG   DRUG: Pemetrexed sodium hemipentahydrate
Entry
D10596                      Drug                                   
Name
Pemetrexed sodium hemipentahydrate (JAN);
Pemetrexed disodium hemipentahydrate;
Pemetrexed accord (TN)
Formula
(C20H19N5O6. 2Na)2. 5H2O
Exact mass
1032.279
Mol weight
1032.825
Structure
Class
Antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Remark
Therapeutic category: 4229
ATC code: L01BA04
Chemical structure group: DG00682
Product (DG00682): D07472<US> D06503<JP/US> D10596<JP>
Efficacy
Antineoplastic, Antimetabolite
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
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) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4229  Others
     D10596  Pemetrexed sodium hemipentahydrate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG00682  Pemetrexed
     D10596  Pemetrexed sodium hemipentahydrate
Drug classes [BR:br08332]
 Antineoplastic
  DG02018  Antimetabolite
   D10596  Pemetrexed sodium hemipentahydrate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D10596  Pemetrexed sodium hemipentahydrate (JAN) <JP>
  Transferases (EC2)
   Methyltransferases
    TYMS
     D10596  Pemetrexed sodium hemipentahydrate (JAN) <JP>
  Ligases (EC6)
   GART
    GART
     D10596  Pemetrexed sodium hemipentahydrate (JAN) <JP>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10596
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG00682  Pemetrexed
Other DBs
CAS: 357166-30-4
PubChem: 254741558
LinkDB
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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