KEGG   DRUG: PemetrexedHelp
Entry
D07472                      Drug                                   

Name
Pemetrexed (INN);
Alimta (TN);
Pemetrexed (TN)
Formula
C20H21N5O6
Exact mass
427.1492
Mol weight
427.4106
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
Other map
map01523  Antifolate resistance
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA04 Pemetrexed
      D07472  Pemetrexed (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D07472  Pemetrexed (INN)
  Transferases (EC2)
   Methyltransferases
    TYMS
     D07472  Pemetrexed (INN)
  Ligases (EC6)
   GART
    GART
     D07472  Pemetrexed (INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07472
BRITE hierarchy
Other DBs
CAS: 137281-23-3
PubChem: 96024434
ChEBI: 63616
ChEMBL: CHEMBL225072
DrugBank: DB00642
PDB-CCD: LYA[PDBj]
LigandBox: D07472
NIKKAJI: J696.080D
LinkDB All DBs
KCF data Show

ATOM        31
            1   C8x C    17.7324  -16.7384
            2   C8y C    17.7324  -15.4027
            3   C8x C    18.9274  -14.6294
            4   C8x C    20.1928  -15.4027
            5   C8y C    20.1928  -16.7384
            6   C8x C    18.9274  -17.4414
            7   C1b C    16.5373  -14.6294
            8   C1b C    15.2719  -15.4027
            9   C8y C    14.0759  -14.6335
            10  C8y C    12.7452  -14.1964
            11  C8y C    12.7166  -12.7908
            12  N4x N    14.0581  -12.3698
            13  C8x C    14.8965  -13.4918
            14  C8y C    11.5218  -14.9118
            15  N5x N    10.3804  -14.0908
            16  C8y C    10.3259  -12.7676
            17  N4x N    11.5339  -12.0273
            18  N1a N     9.2131  -12.0040
            19  C5a C    21.3878  -17.4414
            20  N1b N    22.6533  -16.7384
            21  C1c C    23.8483  -17.4414
            22  C1b C    25.0434  -16.7384
            23  C1b C    26.3087  -17.4414
            24  C6a C    27.5039  -16.7384
            25  O6a O    28.6989  -17.4414
            26  O5a O    21.3878  -18.8474
            27  C6a C    23.8483  -18.8474
            28  O6a O    25.0434  -19.5503
            29  O6a O    22.6533  -19.5503
            30  O6a O    27.5039  -15.4027
            31  O5x O    11.5343  -16.2194
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 2
            18   16  17 1
            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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