KEGG   DRUG: Trimetrexate glucuronate
Entry
D06239                      Drug                                   

Name
Trimetrexate glucuronate (USAN);
Neutrexin (TN)
Formula
C19H23N5O3. C6H10O7
Exact mass
563.2227
Mol weight
563.557
Structure
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
ATC code: P01AX07
Chemical structure group: DG01013
Efficacy
Antineoplastic, Antimetabolite
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01A AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
    P01AX Other agents against amoebiasis and other protozoal diseases
     P01AX07 Trimetrexate
      D06239  Trimetrexate glucuronate (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D06239  Trimetrexate glucuronate (USAN)
Other DBs
CAS: 82952-64-5
PubChem: 47207897
DrugBank: DB01157
LigandBox: D06239
KCF data

ATOM        40
            1   C8y C    28.7155  -16.7417
            2   N1b N    27.5248  -16.0412
            3   C8x C    29.9763  -16.0412
            4   C8x C    28.7155  -18.1425
            5   C1b C    26.3341  -16.7417
            6   C8y C    31.1670  -16.7417
            7   C8y C    29.9763  -18.8429
            8   C8y C    31.1670  -18.1425
            9   O2a O    32.3577  -16.0412
            10  O2a O    29.9763  -20.2437
            11  O2a O    32.3577  -18.7729
            12  C1a C    33.5484  -16.7417
            13  C1a C    28.7856  -20.9441
            14  C1a C    32.3577  -20.2437
            15  C8y C    25.1434  -16.0412
            16  C8x C    25.1434  -14.6404
            17  C8x C    23.8827  -14.0100
            18  C8y C    22.6919  -14.7105
            19  C8y C    22.6919  -16.0412
            20  C8y C    23.8827  -16.7417
            21  N5x N    21.4312  -14.0100
            22  C8y C    20.2405  -14.7105
            23  N5x N    20.2405  -16.0412
            24  C8y C    21.5012  -16.7417
            25  C1a C    23.8827  -18.2125
            26  N1a N    21.5012  -18.2125
            27  N1a N    19.0498  -14.0100
            28  C4a C    36.6304  -18.0012
            29  C1c C    37.8211  -18.7016
            30  C1c C    39.0819  -18.0012
            31  C1c C    40.2726  -18.7016
            32  C1c C    41.4633  -18.0012
            33  C6a C    42.7240  -18.7016
            34  O6a O    43.9147  -18.0012
            35  O1a O    37.8211  -20.1024
            36  O1a O    39.0819  -16.6004
            37  O1a O    40.2726  -20.1024
            38  O1a O    41.4633  -16.6004
            39  O6a O    42.7240  -20.1024
            40  O4a O    35.4397  -18.7016
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    7   8 2
            15    5  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   24  26 1
            29   22  27 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   29  35 1 #Up
            37   30  36 1 #Up
            38   31  37 1 #Up
            39   32  38 1 #Down
            40   33  39 2
            41   28  40 2

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