KEGG   DRUG: Methotrexate sodium
Entry
D02115                      Drug                                   
Name
Methotrexate sodium;
Trexall (TN);
Rasuvo (TN)
Product
  Generic
Formula
C20H21N8O5. Na
Exact mass
476.1533
Mol weight
476.4211
Structure
Simcomp
Class
Antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
Remark
ATC code: L01BA01 L04AX03
Chemical structure group: DG00681
Product (DG00681): D00142<JP/US> D02115<US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Choriocarcinoma [DS:H00028]
Breast cancer [DS:H00031]
Epidermoid cancers of the head and neck [DS:H02420]
Mycosis fungoides [DS:H01463]
Lung cancer [DS:H00013 H00014]
Non-Hodgkin's lymphomas [DS:H02418]
Psoriasis [DS:H01656]
Rheumatoid arthritis [DS:H00630]
Juvenile rheumatoid arthritis [DS:H01672]
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
map07046  Immunosuppressive agents
map07050  Antirheumatics - DMARDs and biological agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D02115  Methotrexate sodium <US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D02115  Methotrexate sodium <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Methotrexate
    D02115  Methotrexate sodium
 Immunological Agents
  Immunosuppressants
   Antimetabolites, Antiproliferative
    Methotrexate
     D02115  Methotrexate sodium
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG01930  Dihydrofolate reductase inhibitor
     DG00681  Methotrexate
      D02115  Methotrexate sodium
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
   DG00681  Methotrexate
    D02115  Methotrexate sodium
Drug classes [BR:br08332]
 Antineoplastic
  DG02018  Antimetabolite
   D02115  Methotrexate sodium
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D02115  Methotrexate sodium <US>
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG01930  Dihydrofolate reductase inhibitor
     DG00681  Methotrexate
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
   DG00681  Methotrexate
Other DBs
CAS: 15475-56-6
PubChem: 7849176
LigandBox: D02115
NIKKAJI: J399.785E
LinkDB
KCF data

ATOM        34
            1   C8y C    23.0300  -14.3500
            2   N5x N    23.0300  -15.7500
            3   C8y C    24.2900  -16.4500
            4   C8y C    25.4800  -15.7500
            5   C8y C    25.4800  -14.3500
            6   N5x N    24.2900  -13.6500
            7   N5x N    26.7400  -16.4500
            8   C8y C    27.9300  -15.7500
            9   C8x C    27.9300  -14.3500
            10  N5x N    26.7400  -13.6500
            11  N1a N    21.8400  -13.6500
            12  N1a N    24.2900  -17.8500
            13  C1b C    29.1200  -16.4500
            14  N1c N    30.3100  -15.7500
            15  C8y C    31.5000  -16.4500
            16  C1a C    30.3100  -14.3500
            17  C8x C    31.5000  -17.8500
            18  C8x C    32.7600  -18.5500
            19  C8y C    33.9500  -17.8500
            20  C8x C    33.9500  -16.4500
            21  C8x C    32.7600  -15.7500
            22  C5a C    35.1400  -18.5500
            23  N1b N    36.4000  -17.8500
            24  O5a O    35.1400  -19.9500
            25  C1c C    37.5900  -18.5500
            26  C1b C    38.7800  -17.8500
            27  C1b C    39.9700  -18.5500
            28  C6a C    41.1600  -17.8500
            29  O6a O    42.3500  -18.5500 #-
            30  C6a C    37.5900  -19.9500
            31  O6a O    38.7800  -20.6500
            32  O6a O    36.3300  -20.6500
            33  O6a O    41.1600  -16.4500
            34  Z   Na   43.9600  -18.6200 #+
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

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