KEGG   DRUG: Pemetrexed sodium hemipentahydrateHelp
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
Mol fileKCF fileDB search
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Remark
ATC code: L01BA04
Chemical structure group: DG00682
Product (DG00682): D06503<JP/US>
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
Drug 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)
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
BRITE hierarchy
Other DBs
CAS: 357166-30-4
PubChem: 254741558
LinkDB All DBs
KCF data Show

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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