KEGG   DRUG: Pemetrexed disodiumHelp
Entry
D03828                      Drug                                   

Name
Pemetrexed disodium (USAN);
Alimta (TN)
Formula
C20H19N5O6. 2Na
Exact mass
471.1131
Mol weight
471.3743
Structure
Mol fileKCF fileDB search
Simcomp 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
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
      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)
Antineoplastics [br08340.html]
 D03828
BRITE hierarchy
Other DBs
CAS: 150399-23-8
PubChem: 17397914
ChEBI: 63722
ChEMBL: CHEMBL2360464
DrugBank: DB00642
LigandBox: D03828
NIKKAJI: J1.389.394B
KCF data Show

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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