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

» Japanese version   » Back

KEGG   DRUG: Pemetrexed sodium hydrate
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
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
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
Other DBs
PubChem: 47208159
ChEBI: 63723
DrugBank: DB00642
LigandBox: D06503
LinkDB
KCF data

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: Pemetrexed
Entry
D07472                      Drug                                   

Name
Pemetrexed (INN);
Alimta (TN);
Pemetrexed (TN)
Formula
C20H21N5O6
Exact mass
427.1492
Mol weight
427.4106
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
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
Other DBs
CAS: 137281-23-3
PubChem: 96024434
ChEBI: 63616
ChEMBL: CHEMBL225072
DrugBank: DB00642
PDB-CCD: LYA[PDBj]
LigandBox: D07472
NIKKAJI: J696.080D
LinkDB
KCF data

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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