KEGG   DRUG: Talotrexin ammonium
Entry
D05999                      Drug                                   

Name
Talotrexin ammonium (USAN)
Formula
C27H27N9O6. NH3
Exact mass
590.235
Mol weight
590.5905
Structure
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
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
     D05999  Talotrexin ammonium (USAN)
Other DBs
CAS: 648420-92-2
PubChem: 47207657
ChEMBL: CHEMBL2104985
LigandBox: D05999
KCF data

ATOM        43
            1   N5x N     7.0000  -13.4400
            2   C8y C     7.0000  -12.0400
            3   N5x N     8.1900  -11.3400
            4   C8y C     9.4500  -12.0400
            5   C8y C     9.4500  -13.4400
            6   C8y C     8.1900  -14.1400
            7   N5x N    10.6400  -11.3400
            8   C8x C    11.8300  -12.0400
            9   C8y C    11.8300  -13.4400
            10  N5x N    10.6400  -14.1400
            11  N1a N     8.1900  -15.5400
            12  N1a N     5.8100  -11.3400
            13  C1b C    13.0453  -14.1351
            14  N1b N    14.2337  -13.4423
            15  C8y C    15.4301  -14.1265
            16  C8x C    15.3661  -15.5395
            17  C8x C    16.6515  -16.2344
            18  C8y C    17.8610  -15.5292
            19  C8x C    17.8550  -14.1162
            20  C8x C    16.6396  -13.4214
            21  C5a C    19.0727  -16.2220
            22  N1b N    20.2499  -15.5356
            23  O5a O    19.0091  -17.6395
            24  C1c C    21.4521  -16.2231
            25  C1b C    22.6303  -15.5363
            26  C6a C    21.4583  -17.6395
            27  O6a O    22.6977  -18.3481
            28  O6a O    20.2726  -18.3313
            29  C1b C    23.8318  -16.2235
            30  C1b C    25.0104  -15.5366
            31  N1b N    26.2117  -16.2237
            32  C5a C    27.3906  -15.5368
            33  C8y C    28.5916  -16.2239
            34  O5a O    27.3850  -14.1401
            35  C8x C    28.5275  -17.6395
            36  C8x C    29.8128  -18.3344
            37  C8x C    31.0223  -17.6294
            38  C8x C    31.0164  -16.2138
            39  C8y C    29.8011  -15.5189
            40  C6a C    29.7956  -14.1402
            41  O6a O    28.5988  -13.4553
            42  O6a O    31.0235  -13.4247
            43  N0  N    26.1100  -19.8100
BOND        45
            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    6  11 1
            13    2  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   24  26 1 #Up
            29   26  27 1
            30   26  28 2
            31   25  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37   33  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   33  39 1
            43   39  40 1
            44   40  41 2
            45   40  42 1

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