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)
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)
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

» Japanese version   » Back

KEGG   DRUG: Pemetrexed sodium hydrateHelp
Entry
D06503                      Drug                                   

Name
Pemetrexed sodium hydrate (JAN);
Pemetrexed disodium heptahydrate;
Alimta (TN)
Product
Formula
C20H19N5O6. 7H2O. 2Na
Exact mass
597.187
Mol weight
597.4813
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Remark
Therapeutic category: 4229
ATC code: L01BA04
Chemical structure group: DG00682
Product (DG00682): D06503<JP/US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Non-small cell lung cancer [DS:H00014]
Mesothelioma [DS:H00015]
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
      D06503  Pemetrexed sodium hydrate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Pemetrexed
    D06503  Pemetrexed sodium hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4229  Others
     D06503  Pemetrexed sodium hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D06503  Pemetrexed sodium hydrate (JAN) <JP/US>
  Transferases (EC2)
   Methyltransferases
    TYMS
     D06503  Pemetrexed sodium hydrate (JAN) <JP/US>
  Ligases (EC6)
   GART
    GART
     D06503  Pemetrexed sodium hydrate (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D06503
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06503
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06503
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06503
BRITE hierarchy
Other DBs
PubChem: 47208159
ChEBI: 63723
DrugBank: DB00642
LigandBox: D06503
KCF data Show

ATOM        40
            1   O0  O    29.6800  -19.5300
            2   C8x C    15.2816  -15.9943
            3   C8y C    15.2816  -14.5968
            4   C8x C    16.4695  -13.8281
            5   C8x C    17.7273  -14.5968
            6   C8y C    17.7273  -15.9943
            7   C8x C    16.4695  -16.6931
            8   C1b C    14.0937  -13.8281
            9   C1b C    12.8359  -14.5968
            10  C8y C    11.6615  -13.8511
            11  C8y C    10.3457  -13.3958
            12  C8y C    10.3394  -11.9983
            13  N4x N    11.6793  -11.6009
            14  C8x C    12.4950  -12.7293
            15  C8y C     9.1191  -14.0865
            16  N4x N     7.9689  -13.2669
            17  C8y C     7.9771  -11.8971
            18  N5x N     9.1759  -11.2209
            19  N1a N     6.8135  -11.1197
            20  C5a C    18.9152  -16.6931
            21  N1b N    20.1730  -15.9943
            22  C1c C    21.3609  -16.6931
            23  C1b C    22.5488  -15.9943
            24  C1b C    23.8066  -16.6931
            25  C6a C    24.9946  -15.9943
            26  O6a O    26.1825  -16.6931 #-
            27  O5a O    18.9152  -18.0907
            28  C6a C    21.3609  -18.0907
            29  O6a O    22.5488  -18.7894 #-
            30  O6a O    20.1730  -18.7894
            31  O6a O    24.9946  -14.5968
            32  O5x O     9.0692  -15.4423
            33  Z   Na   24.2259  -18.7894 #+
            34  Z   Na   27.7198  -16.6931 #+
            35  O0  O    29.6800  -19.5300
            36  O0  O    29.6800  -19.5300
            37  O0  O    29.6800  -19.5300
            38  O0  O    29.6800  -19.5300
            39  O0  O    29.6800  -19.5300
            40  O0  O    29.6800  -19.5300
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   10  14 2
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   17  19 1
            21    6  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   20  27 2
            29   22  28 1 #Up
            30   28  29 1
            31   28  30 2
            32   25  31 2
            33   15  32 2
BRACKET     1    27.4400  -20.3700   27.4400  -18.5500
            1    30.4500  -18.5500   30.4500  -20.3700
            1  7
 ORIGINAL  1    1
 REPEAT    1   35  36  37  38  39  40

» Japanese version   » Back

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
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

» Japanese version   » Back

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