KEGG   DRUG: Edatrexate
Entry
D03942                      Drug                                   

Name
Edatrexate (USAN/INN)
Formula
C22H25N7O5
Exact mass
467.1917
Mol weight
467.4778
Structure
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
Other map
map01523  Antifolate resistance
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D03942  Edatrexate (USAN/INN)
Other DBs
CAS: 80576-83-6
PubChem: 47205930
ChEMBL: CHEMBL2051990 CHEMBL296373
LigandBox: D03942
NIKKAJI: J153.931K
LinkDB
KCF data

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

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