KEGG   DRUG: Pemetrexed disodium
Entry
D03828                      Drug                                   

Name
Pemetrexed disodium (USAN);
Alimta (TN)
Formula
C20H19N5O6. 2Na
Exact mass
471.1131
Mol weight
471.3743
Structure
Simcomp
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
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
      D03828  Pemetrexed disodium (USAN)
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Pemetrexed
    D03828  Pemetrexed disodium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D03828  Pemetrexed disodium (USAN)
  Transferases (EC2)
   Methyltransferases
    TYMS
     D03828  Pemetrexed disodium (USAN)
  Ligases (EC6)
   GART
    GART
     D03828  Pemetrexed disodium (USAN)
Other DBs
CAS: 150399-23-8
PubChem: 17397914
ChEBI: 63722
ChEMBL: CHEMBL2360464
DrugBank: DB00642
LigandBox: D03828
NIKKAJI: J1.389.394B
LinkDB
KCF data

ATOM        33
            1   C8x C    16.9615  -16.7642
            2   C8y C    16.9615  -15.3667
            3   C8x C    18.1494  -14.5980
            4   C8x C    19.4072  -15.3667
            5   C8y C    19.4072  -16.7642
            6   C8x C    18.1494  -17.4630
            7   C1b C    15.7736  -14.5980
            8   C1b C    14.5158  -15.3667
            9   C8y C    13.3414  -14.6207
            10  C8y C    12.0231  -14.1727
            11  C8y C    12.0092  -12.7753
            12  N4x N    13.3469  -12.3705
            13  C8x C    14.1687  -13.4944
            14  C8y C    10.7303  -14.8704
            15  N4x N     9.6453  -13.9867
            16  C8y C     9.6464  -12.6869
            17  N5x N    10.8415  -12.0042
            18  N1a N     8.4786  -11.9159
            19  C5a C    20.5951  -17.4630
            20  N1b N    21.8529  -16.7642
            21  C1c C    23.0407  -17.4630
            22  C1b C    24.2286  -16.7642
            23  C1b C    25.4864  -17.4630
            24  C6a C    26.6744  -16.7642
            25  O6a O    27.8623  -17.4630 #-
            26  O5a O    20.5951  -18.8606
            27  C6a C    23.0407  -18.8606
            28  O6a O    24.2286  -19.5593 #-
            29  O6a O    21.8529  -19.5593
            30  O6a O    26.6744  -15.3667
            31  O5x O    10.6879  -16.2265
            32  Z   Na   25.9057  -19.5593 #+
            33  Z   Na   29.3996  -17.4630 #+
BOND        33
            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

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