KEGG   DRUG: MethotrexateHelp
Entry
D00142                      Drug                                   

Name
Methotrexate (JP17/USP/INN);
Otrexup (TN);
Xatmep (TN)
Product
  Generic
Formula
C20H22N8O5
Exact mass
454.1713
Mol weight
454.4393
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG01978  Folic acid analog
  DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor, antineoplastic
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
Remark
Same as: C01937
Therapeutic category: 3999 4222
ATC code: L01BA01 L04AX03
Chemical structure group: DG00681
Product (DG00681): D00142<JP/US> D02115<US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Rheumatoid arthritis [DS:H00630]
Juvenile idiopathic arthritis [DS:H01672]
Psoriasis [DS:H01656]
Lymphoblastic leukemia [DS:H00001 H00002]
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Drug interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
map07046  Immunosuppressive agents
map07050  Antirheumatics - DMARDs and biological agents
Other map
map01523  Antifolate resistance
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Immunological Agents
  Immune Suppressants
   Methotrexate
    D00142  Methotrexate (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00142  Methotrexate (JP17/USP/INN)
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4222  Methotrexates
     D00142  Methotrexate (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D00142  Methotrexate (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00142  Methotrexate
  D00142  Methotrexate tablets
  D00142  Methotrexate capsules
Antineoplastics [br08340.html]
 D00142
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00142
BRITE hierarchy
Other DBs
CAS: 59-05-2
PubChem: 7847210
ChEBI: 44185
ChEMBL: CHEMBL34259
DrugBank: DB00563
PDB-CCD: MT1[PDBj] MTX[PDBj]
LigandBox: D00142
NIKKAJI: J2.334E
LinkDB All DBs
KCF data Show

ATOM        33
            1   C8y C     8.3300  -28.0700
            2   N5x N     8.3300  -29.4700
            3   C8y C     9.5424  -30.1700
            4   C8y C    10.7549  -29.4700
            5   C8y C    10.7549  -28.0700
            6   N5x N     9.5424  -27.3700
            7   N5x N    11.9673  -30.1700
            8   C8y C    13.1797  -29.4700
            9   C8x C    13.1797  -28.0700
            10  N5x N    11.9673  -27.3700
            11  N1a N     7.1176  -27.3700
            12  N1a N     9.5424  -31.5698
            13  C1b C    14.3773  -30.1615
            14  N1c N    15.5656  -29.4755
            15  C8y C    16.7564  -30.1631
            16  C1a C    15.5657  -28.0702
            17  C8x C    16.7564  -31.5698
            18  C8x C    17.9688  -32.2698
            19  C8y C    19.1812  -31.5698
            20  C8x C    19.1812  -30.1632
            21  C8x C    17.9688  -29.4631
            22  C5a C    20.3928  -32.2693
            23  N1b N    21.5877  -31.5793
            24  O5a O    20.3929  -33.6698
            25  C1c C    22.7754  -32.2649
            26  C1b C    23.9665  -31.5770
            27  C1b C    25.1560  -32.2638
            28  C6a C    26.3461  -31.5765
            29  O6a O    27.5362  -32.2635
            30  C6a C    22.7755  -33.6698
            31  O6a O    23.9689  -34.3588
            32  O6a O    21.5440  -34.3811
            33  O6a O    26.3462  -30.1702
BOND        35
            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     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

» Japanese version   » Back

KEGG   DRUG: PralatrexateHelp
Entry
D05589                      Drug                                   

Name
Pralatrexate (JAN/USAN/INN);
10-Propargyl-10-deazaaminopterin;
Folotyn (TN)
Product
Formula
C23H23N7O5
Exact mass
477.1761
Mol weight
477.4726
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG01978  Folic acid analog
  DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor, antineoplastic
Remark
Therapeutic category: 4229
ATC code: L01BA05
Product: D05589<JP/US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Peripheral T-cell lymphoma [DS:H01892]
Comment
Pralatrexate has high affinity for reduced folate carrier 1 (RFC-1) [HSA:6573] [KO:K14609]
Treatment of malignancies
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Drug interaction
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
     L01BA05 Pralatrexate
      D05589  Pralatrexate (JAN/USAN/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4229  Others
     D05589  Pralatrexate (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D05589  Pralatrexate (JAN/USAN/INN) <JP/US>
Antineoplastics [br08340.html]
 D05589
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D05589
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D05589
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D05589
BRITE hierarchy
Other DBs
CAS: 146464-95-1
PubChem: 47207252
ChEBI: 71223
ChEMBL: CHEMBL1201746
LigandBox: D05589
NIKKAJI: J557.257F
LinkDB All DBs
KCF data Show

ATOM        35
            1   C8y C    25.6200  -15.8200
            2   C8y C    25.6200  -14.4200
            3   N5x N    26.8800  -16.5200
            4   C8y C    24.4300  -16.5200
            5   N5x N    26.8800  -13.7200
            6   N5x N    24.4300  -13.7200
            7   C8y C    28.1400  -15.8200
            8   N5x N    23.2400  -15.8200
            9   N1a N    24.4300  -17.9200
            10  C8x C    28.1400  -14.4200
            11  C8y C    23.2400  -14.4200
            12  C1b C    29.3300  -16.5200
            13  N1a N    21.9800  -13.7200
            14  C1c C    30.5200  -15.8200
            15  C8y C    31.7100  -16.5200
            16  C1b C    30.5200  -14.4200
            17  C3b C    31.7100  -13.7200
            18  C3a C    32.9700  -13.0200
            19  C8x C    31.6986  -17.9200
            20  C8x C    32.9053  -18.6298
            21  C8y C    34.1934  -17.9397
            22  C8x C    34.1348  -16.5397
            23  C8x C    32.9281  -15.8299
            24  C5a C    35.3757  -18.6143
            25  N1b N    36.5628  -17.9207
            26  O5a O    35.3830  -20.0196
            27  C1c C    37.7612  -18.6045
            28  C1b C    38.9401  -17.9159
            29  C1b C    40.1426  -18.6022
            30  C6a C    41.3194  -17.9148
            31  C6a C    37.7688  -20.0195
            32  O6a O    39.0085  -20.7268
            33  O6a O    36.5833  -20.7125
            34  O6a O    42.5228  -18.6017
            35  O6a O    41.3124  -16.5201
BOND        37
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15    7  10 1
            16    8  11 1
            17   14  16 1
            18   16  17 1
            19   17  18 3
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   15  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   27  31 1 #Up
            34   31  32 1
            35   31  33 2
            36   30  34 1
            37   30  35 2

» Japanese version   » Back

KEGG   DRUG: Lometrexol sodiumHelp
Entry
D04766                      Drug                                   

Name
Lometrexol sodium (USAN)
Formula
C21H23N5O6. 2Na
Exact mass
487.1444
Mol weight
487.4168
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Efficacy
Antineoplastic, Antimetabolite
Target
GART [HSA:2618] [KO:K11787]
  Pathway
hsa00230  Purine metabolism
hsa00670  One carbon pool by folate
Interaction
Drug interaction
Other map
map01523  Antifolate resistance
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Ligases (EC6)
   GART
    GART
     D04766  Lometrexol sodium (USAN)
BRITE hierarchy
Other DBs
CAS: 120408-07-3
PubChem: 47206581
ChEMBL: CHEMBL2104666
LigandBox: D04766
LinkDB All DBs
KCF data Show

ATOM        34
            1   C8y C     5.8100  -16.0300
            2   N5x N     5.8100  -17.4300
            3   C8y C     7.0224  -18.1300
            4   C8y C     8.2349  -17.4300
            5   C8y C     8.2349  -16.0300
            6   N4x N     7.0224  -15.3300
            7   C1x C     9.4473  -18.1300
            8   C1y C    10.6597  -17.4300
            9   C1x C    10.6597  -16.0300
            10  N1x N     9.4473  -15.3300
            11  O5x O     7.0224  -19.5298
            12  N1a N     4.5976  -15.3300
            13  C1b C    11.8573  -18.1215
            14  C1b C    13.0456  -17.4355
            15  C8y C    14.2364  -18.1231
            16  C8x C    14.2364  -19.5298
            17  C8x C    15.4488  -20.2298
            18  C8y C    16.6612  -19.5298
            19  C8x C    16.6612  -18.1232
            20  C8x C    15.4488  -17.4231
            21  C5a C    17.8728  -20.2293
            22  N1b N    19.0677  -19.5393
            23  O5a O    17.8729  -21.6298
            24  C1c C    20.2554  -20.2249
            25  C1b C    21.4465  -19.5370
            26  C1b C    22.6360  -20.2238
            27  C6a C    20.2555  -21.6298
            28  O6a O    21.4489  -22.3188 #-
            29  O6a O    19.0240  -22.3411
            30  C6a C    23.8262  -19.5365
            31  O6a O    25.0161  -20.2236 #-
            32  O6a O    23.8263  -18.1302
            33  Z   Na   23.4500  -22.4000 #+
            34  Z   Na   26.8100  -20.1600 #+
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    3  11 2
            13    1  12 1
            14    8  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   24  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   26  30 1
            33   30  31 1
            34   30  32 2

» Japanese version   » Back

KEGG   DRUG: RaltitrexedHelp
Entry
D01064                      Drug                                   

Name
Raltitrexed (JAN/USAN/INN);
Tomudex (TN)
Formula
C21H22N4O6S
Exact mass
458.126
Mol weight
458.4876
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Remark
Same as: C11372
ATC code: L01BA03
Efficacy
Antineoplastic, Antimetabolite
Comment
AAdvanced colorectal cancer treatment
Target
TYMS [HSA:7298] [KO:K00560]
  Pathway
hsa00240  Pyrimidine metabolism
hsa00670  One carbon pool by folate
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
     L01BA03 Raltitrexed
      D01064  Raltitrexed (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    TYMS
     D01064  Raltitrexed (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 112887-68-0
PubChem: 7848127
ChEBI: 5847
ChEMBL: CHEMBL225071
DrugBank: DB00293
PDB-CCD: D16[PDBj]
LigandBox: D01064
NIKKAJI: J409.820J
LinkDB All DBs
KCF data Show

ATOM        32
            1   S2x S    30.1700  -18.9000
            2   C8y C    31.2900  -19.7400
            3   C8x C    30.8700  -21.0700
            4   C8x C    29.4700  -21.0700
            5   C8y C    28.9800  -19.7400
            6   N1c N    27.7900  -19.0400
            7   C1b C    26.6000  -19.7400
            8   C1a C    27.7900  -17.6400
            9   C8y C    25.4100  -19.0400
            10  C8x C    24.1500  -19.7400
            11  C8x C    24.1500  -16.9400
            12  C8x C    25.4100  -17.6400
            13  C8y C    22.9600  -17.6400
            14  C8y C    22.9600  -19.0400
            15  C8y C    21.7700  -19.7400
            16  N4x N    20.5100  -19.0400
            17  C8y C    20.5100  -17.6400
            18  N5x N    21.7700  -16.9400
            19  C1a C    19.3200  -16.9400
            20  O5x O    21.7700  -21.1400
            21  C5a C    32.4800  -20.4400
            22  N1b N    33.6700  -19.7400
            23  O5a O    32.4800  -21.8400
            24  C1c C    34.9300  -20.4400
            25  C1b C    36.1200  -19.7400
            26  C6a C    34.9300  -21.8400
            27  C1b C    37.3100  -20.4400
            28  O6a O    36.1200  -22.5400
            29  O6a O    33.6700  -22.5400
            30  C6a C    38.5700  -19.8100
            31  O6a O    39.7600  -20.5100
            32  O6a O    38.5700  -18.4100
BOND        34
            1    11  12 2
            2    12   9 1
            3     1   2 1
            4    13  14 2
            5    14  15 1
            6    15  16 1
            7    16  17 1
            8    17  18 2
            9    18  13 1
            10   17  19 1
            11   15  20 2
            12    3   4 1
            13    5   6 1
            14    4   5 2
            15    6   7 1
            16    6   8 1
            17    5   1 1
            18    7   9 1
            19    2   3 2
            20    9  10 2
            21   10  14 1
            22   13  11 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   24  26 1 #Up
            28   25  27 1
            29   26  28 1
            30   26  29 2
            31   27  30 1
            32   30  31 1
            33   30  32 2
            34   21   2 1

» 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>
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

» Japanese version   » Back

KEGG   DRUG: EdatrexateHelp
Entry
D03942                      Drug                                   

Name
Edatrexate (USAN/INN)
Formula
C22H25N7O5
Exact mass
467.1917
Mol weight
467.4778
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG01978  Folic acid analog
  DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor, antineoplastic
Efficacy
Antineoplastic, Antimetabolite
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Drug interaction
Other map
map01523  Antifolate resistance
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D03942  Edatrexate (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 80576-83-6
PubChem: 47205930
ChEMBL: CHEMBL2051990 CHEMBL296373
LigandBox: D03942
NIKKAJI: J153.931K
LinkDB All DBs
KCF data Show

ATOM        34
            1   C8y C    22.8200  -18.2700
            2   C8y C    22.8200  -16.8700
            3   N5x N    24.0800  -18.9700
            4   C8y C    21.6300  -18.9700
            5   N5x N    24.0800  -16.1700
            6   N5x N    21.6300  -16.1700
            7   C8y C    25.3400  -18.2700
            8   N5x N    20.5100  -18.2700
            9   N1a N    21.6300  -20.3700
            10  C8x C    25.3400  -16.8700
            11  C8y C    20.5100  -16.8700
            12  C1b C    26.5300  -18.9700
            13  N1a N    19.3200  -16.1700
            14  C1c C    27.7200  -18.2700
            15  C1b C    27.7200  -16.9400
            16  C1a C    28.9800  -16.2400
            17  C8y C    28.9800  -18.9700
            18  C8x C    28.9800  -20.4400
            19  C8x C    30.1700  -21.1400
            20  C8y C    31.4300  -20.3700
            21  C8x C    31.4300  -18.9700
            22  C8x C    30.1700  -18.2700
            23  C5a C    32.6200  -21.0700
            24  N1b N    33.8100  -20.4400
            25  O5a O    32.6200  -22.5400
            26  C1c C    34.9300  -21.1400
            27  C1b C    36.1900  -20.5100
            28  C1b C    37.3800  -21.2800
            29  C6a C    35.0000  -22.6100
            30  O6a O    33.7400  -23.2400
            31  O6a O    36.1200  -23.3100
            32  C6a C    38.6400  -20.5800
            33  O6a O    39.8300  -21.3500
            34  O6a O    38.7100  -19.2500
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14    7  10 1
            15    8  11 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   26  29 1 #Up
            32   29  30 2
            33   29  31 1
            34   28  32 1
            35   32  33 1
            36   32  34 2

» Japanese version   » Back

KEGG   DRUG: Aminopterin sodiumHelp
Entry
D02527                      Drug                                   

Name
Aminopterin sodium (INN)
Formula
C19H18N8O5. 2Na
Exact mass
484.1196
Mol weight
484.3764
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG01978  Folic acid analog
  DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor, antineoplastic
Efficacy
Antineoplastic, Antimetabolite
Interaction
Drug interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
Other map
map01523  Antifolate resistance
Other DBs
CAS: 58602-66-7
PubChem: 17396701
ChEMBL: CHEMBL2104643
LigandBox: D02527
NIKKAJI: J89.991G
LinkDB All DBs
KCF data Show

ATOM        34
            1   C8y C    10.7800   -5.9500
            2   N5x N    10.7800   -7.3500
            3   C8y C    11.9924   -8.0500
            4   C8y C    13.2049   -7.3500
            5   C8y C    13.2049   -5.9500
            6   N5x N    11.9924   -5.2500
            7   N5x N    14.4173   -8.0500
            8   C8y C    15.6297   -7.3500
            9   C8x C    15.6297   -5.9500
            10  N5x N    14.4173   -5.2500
            11  N1a N     9.5676   -5.2500
            12  N1a N    11.9924   -9.4498
            13  C1b C    16.8273   -8.0415
            14  N1b N    18.0156   -7.3555
            15  C8y C    19.2064   -8.0431
            16  C8x C    19.2064   -9.4498
            17  C8x C    20.4188  -10.1498
            18  C8y C    21.6312   -9.4498
            19  C8x C    21.6312   -8.0432
            20  C8x C    20.4188   -7.3431
            21  C5a C    22.8428  -10.1493
            22  N1b N    24.0377   -9.4593
            23  O5a O    22.8429  -11.5498
            24  C1c C    25.2254  -10.1449
            25  C1b C    26.4165   -9.4570
            26  C1b C    27.6060  -10.1438
            27  C6a C    25.2255  -11.5498
            28  O6a O    26.4189  -12.2388 #-
            29  O6a O    23.9940  -12.2611
            30  C6a C    28.7961   -9.4565
            31  O6a O    29.9862  -10.1435 #-
            32  O6a O    28.7962   -8.0502
            33  Z   Na   28.1400  -12.3200 #+
            34  Z   Na   31.9200  -10.1500 #+
BOND        34
            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     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   24  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   26  30 1
            33   30  31 1
            34   30  32 2

» Japanese version   » Back

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