KEGG   DRUG: TrimetrexateHelp
Entry
D06238                      Drug                                   

Name
Trimetrexate (USAN/INN)
Formula
C19H23N5O3
Exact mass
369.1801
Mol weight
369.4176
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
Same as: C11154
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
Drug interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
Other map
map01523  Antifolate resistance
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
      D06238  Trimetrexate (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D06238  Trimetrexate (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 52128-35-5
PubChem: 47207896
ChEBI: 9737
ChEMBL: CHEMBL119
DrugBank: DB01157
PDB-CCD: TMQ[PDBj]
LigandBox: D06238
NIKKAJI: J22.060D
LinkDB All DBs
KCF data Show

ATOM        27
            1   C8y C    21.0843  -15.4785
            2   N1b N    19.8938  -14.7782
            3   C8x C    22.3449  -14.7782
            4   C8x C    21.0843  -16.8792
            5   C1b C    18.7033  -15.4785
            6   C8y C    23.5354  -15.4785
            7   C8y C    22.3449  -17.5795
            8   C8y C    23.5354  -16.8792
            9   O2a O    24.7260  -14.7782
            10  O2a O    22.3449  -18.9801
            11  O2a O    24.7260  -17.5094
            12  C1a C    25.9165  -15.4785
            13  C1a C    21.1544  -19.6804
            14  C1a C    24.7260  -18.9801
            15  C8y C    17.5127  -14.7782
            16  C8x C    17.5127  -13.3776
            17  C8x C    16.2522  -12.7473
            18  C8y C    15.0616  -13.4476
            19  C8y C    15.0616  -14.7782
            20  C8y C    16.2522  -15.4785
            21  N5x N    13.8011  -12.7473
            22  C8y C    12.6105  -13.4476
            23  N5x N    12.6105  -14.7782
            24  C8y C    13.8711  -15.4785
            25  C1a C    16.2522  -16.9492
            26  N1a N    13.8711  -16.9492
            27  N1a N    11.4200  -12.7473
BOND        29
            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

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