KEGG   DRUG: Trimetrexate
Entry
D06238                      Drug                                   
Name
Trimetrexate (USAN/INN)
Formula
C19H23N5O3
Exact mass
369.1801
Mol weight
369.42
Structure
Simcomp
Class
Antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor
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
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)
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG01930  Dihydrofolate reductase inhibitor
     DG01013  Trimetrexate
      D06238  Trimetrexate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D06238  Trimetrexate (USAN/INN)
Antimicrobials [BR:br08307]
 Antiparasitics
  Agents against Amebiasis and other antiprotozoals
   Others
    D06238  Trimetrexate (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG01930  Dihydrofolate reductase inhibitor
     DG01013  Trimetrexate
Other DBs
CAS: 52128-35-5
PubChem: 47207896
ChEBI: 9737
PDB-CCD: TMQ[PDBj]
LigandBox: D06238
NIKKAJI: J22.060D
LinkDB
KCF data

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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