KEGG   DRUG: Edatrexate
Entry
D03942                      Drug                                   
Name
Edatrexate (USAN/INN)
Formula
C22H25N7O5
Exact mass
467.1917
Mol weight
467.4778
Structure
Simcomp
Class
Antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor
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
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG01930  Dihydrofolate reductase inhibitor
     D03942  Edatrexate
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
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

» Japanese version   » Back

DBGET integrated database retrieval system