KEGG   DRUG: Abefolastat tesaroxetan
Entry
D13129                      Drug                                   
Name
Abefolastat tesaroxetan (USAN/INN)
Formula
C100H150N20O24
Exact mass
2015.1132
Mol weight
2016.38
Structure
Efficacy
Antineoplastic, Diagnostic aid
Comment
Treatment of PSMA (prostate-specific membrane antigen) targeting chelator for diagnosis and treatment of prostate cancer
Target
FOLH1 (PSMA) [HSA:2346] [KO:K14592]
  Pathway
hsa04981  Folate transport and metabolism
hsa05215  Prostate cancer
Brite
Target-based classification of drugs [BR:br08310]
 Peptidases and inhibitors
  Metallo peptidases
   Family M28
    FOLH1 (PSMA)
     D13129  Abefolastat tesaroxetan (USAN/INN)
Other DBs
CAS: 2254661-83-9
PubChem: 513757666
LinkDB
KCF data

ATOM        144
            1   C1x C     7.7502  -24.6623
            2   C1x C     8.9289  -26.7423
            3   N1x N    10.1769  -26.0490
            4   N1x N     8.9289  -23.9689
            5   C1x C    11.3556  -26.7423
            6   C1x C    12.5343  -26.0490
            7   N1x N    12.5343  -24.6623
            8   C1x C    13.7822  -23.9689
            9   C1z C    13.7822  -22.5823
            10  C1x C    12.5343  -21.8889
            11  C1x C     8.9289  -22.5823
            12  N1x N    11.3556  -22.5823
            13  C1x C    10.1076  -21.8889
            14  C1x C    13.0195  -20.8489
            15  N1x N    11.3556  -20.9876
            16  C1x C     9.6916  -20.2942
            17  C1x C     8.3049  -21.0569
            18  N1x N     8.0275  -22.6516
            19  C1x C     6.8488  -24.0383
            20  C1z C     7.7502  -26.0490
            21  N1b N     6.5715  -26.7423
            22  C5a C     6.5715  -28.1290
            23  O5a O     5.3928  -28.8224
            24  C1b C     7.7502  -28.8224
            25  C1b C     7.7502  -30.2091
            26  C1b C     8.9982  -30.9024
            27  C5a C     8.9982  -32.2891
            28  O5a O     7.8195  -32.9825
            29  N1b N    10.1769  -32.9825
            30  C1c C    11.3556  -32.2891
            31  C5a C    12.5343  -32.9825
            32  C1b C    11.3556  -30.9024
            33  C8y C    12.5343  -30.2091
            34  C8x C    13.7129  -30.9024
            35  C8x C    14.9609  -30.2091
            36  C8x C    14.9609  -28.8224
            37  C8x C    13.7822  -28.1290
            38  C8x C    12.5343  -28.8224
            39  N1b N    13.7129  -32.2891
            40  C1c C    14.8916  -32.9825
            41  O5a O    12.5343  -34.3692
            42  C5a C    16.0703  -32.2891
            43  N1b N    17.2489  -32.9825
            44  O5a O    16.0703  -30.9024
            45  C1b C    14.8916  -34.3692
            46  C8y C    16.0703  -35.0625
            47  C8x C    16.0703  -36.4492
            48  C8x C    17.3183  -37.1425
            49  C8x C    18.4970  -36.4492
            50  C8x C    18.4970  -35.0625
            51  C8x C    17.3183  -34.3692
            52  C1b C    18.4276  -32.2891
            53  C1b C    19.6063  -32.9825
            54  C1b C    20.7850  -32.2891
            55  C1b C    21.9637  -32.9825
            56  C1b C    23.1424  -32.2891
            57  C1b C    24.3211  -32.9825
            58  C1b C    25.4998  -32.2891
            59  C5a C    26.6785  -32.9825
            60  N1b N    27.8572  -32.2891
            61  O5a O    26.6785  -34.3692
            62  C1b C    29.0359  -32.9825
            63  C1b C    30.2145  -32.2891
            64  C1b C    31.3932  -32.9825
            65  C1b C    32.5719  -32.2891
            66  C1c C    33.7506  -32.9825
            67  N1b N    34.9293  -32.2891
            68  C5a C    36.1080  -32.9825
            69  N1b N    37.2867  -32.2891
            70  O5a O    36.1080  -34.3692
            71  C1c C    38.4653  -32.9825
            72  C1b C    39.6440  -32.2891
            73  C1b C    40.8227  -32.9825
            74  C6a C    33.7506  -34.3692
            75  O6a O    34.9293  -35.0625
            76  O6a O    32.5719  -35.0625
            77  C6a C    38.4653  -34.3692
            78  O6a O    39.6440  -35.0625
            79  O6a O    37.2867  -35.0625
            80  C6a C    42.0013  -32.2891
            81  O6a O    43.1800  -32.9825
            82  O6a O    42.0013  -30.9024
            83  N1b N    14.9609  -21.8889
            84  C5a C    16.1396  -22.5823
            85  C1b C    17.3183  -21.8889
            86  O5a O    16.1396  -23.9689
            87  C1b C    18.4970  -22.5823
            88  C1b C    19.6757  -21.8889
            89  C5a C    20.8544  -22.5823
            90  N1b N    22.0330  -21.8889
            91  O5a O    20.8544  -23.9689
            92  C1c C    23.2117  -22.5823
            93  C5a C    24.3904  -21.8889
            94  N1b N    25.5691  -22.5823
            95  O5a O    24.3904  -20.5022
            96  C1c C    26.7478  -21.8889
            97  C5a C    27.9265  -22.5823
            98  C1b C    23.2117  -23.9689
            99  C8y C    24.3904  -24.6623
            100 C8x C    24.3904  -26.0490
            101 C8x C    25.6384  -26.7423
            102 C8x C    26.8171  -26.0490
            103 C8x C    26.8171  -24.6623
            104 C8x C    25.6384  -23.9689
            105 C1b C    26.7478  -20.5022
            106 C8y C    27.9265  -19.8089
            107 C8x C    29.1052  -20.5022
            108 C8x C    30.3532  -19.8089
            109 C8x C    30.3532  -18.4222
            110 C8x C    29.1745  -17.7288
            111 C8x C    27.9265  -18.4222
            112 N1b N    29.1052  -21.8889
            113 O5a O    27.9265  -23.9689
            114 C1b C    30.2839  -22.5823
            115 C1b C    31.5319  -21.8889
            116 C1b C    32.7106  -22.5823
            117 C1b C    33.8893  -21.8889
            118 C1b C    35.0680  -22.5823
            119 C1b C    36.2467  -21.8889
            120 C1b C    37.4947  -22.5823
            121 C5a C    38.6733  -21.8889
            122 N1b N    39.8520  -22.5823
            123 O5a O    38.6733  -20.5022
            124 C1b C    41.0307  -21.8889
            125 C1b C    42.2093  -22.5823
            126 C1b C    43.4574  -21.8889
            127 C1b C    44.6361  -22.5823
            128 C1c C    45.8148  -21.8889
            129 N1b N    46.9934  -22.5823
            130 C5a C    48.1721  -21.8889
            131 N1b N    49.4202  -22.5823
            132 O5a O    48.1721  -20.5022
            133 C1c C    50.5989  -21.8889
            134 C1b C    51.7775  -22.5823
            135 C1b C    52.9562  -21.8889
            136 C6a C    45.8148  -20.5022
            137 O6a O    46.9934  -19.8089
            138 O6a O    44.6361  -19.8089
            139 C6a C    50.5989  -20.5022
            140 O6a O    51.7775  -19.8089
            141 O6a O    49.4202  -19.8089
            142 C6a C    54.1349  -22.5823
            143 O6a O    55.3829  -21.8889
            144 O6a O    54.1349  -24.0383
BOND        149
            1     2   3 1
            2     1   4 1
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    11   4 1
            10   12  13 1
            11   11  13 1
            12   10  12 1
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    2  20 1
            20    1  20 1
            21   20  19 1
            22   21  20 1
            23   21  22 1
            24   22  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   27  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 1 #Down
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   31  39 1
            42   39  40 1
            43   31  41 2
            44   40  42 1
            45   42  43 1
            46   42  44 2
            47   40  45 1 #Up
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   49  50 1
            53   50  51 2
            54   46  51 1
            55   43  52 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   59  61 2
            65   60  62 1
            66   62  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   68  70 2
            74   69  71 1
            75   71  72 1
            76   72  73 1
            77   66  74 1 #Down
            78   74  75 1
            79   74  76 2
            80   71  77 1 #Up
            81   77  78 2
            82   77  79 1
            83   73  80 1
            84   80  81 1
            85   80  82 2
            86   83  84 1
            87   83   9 1
            88   84  85 1
            89   84  86 2
            90   85  87 1
            91   87  88 1
            92   88  89 1
            93   89  90 1
            94   89  91 2
            95   90  92 1
            96   92  93 1
            97   93  94 1
            98   93  95 2
            99   94  96 1
            100  96  97 1
            101  92  98 1 #Up
            102  98  99 1
            103  99 100 2
            104 100 101 1
            105 101 102 2
            106 102 103 1
            107 103 104 2
            108  99 104 1
            109  96 105 1 #Down
            110 105 106 1
            111 106 107 2
            112 107 108 1
            113 108 109 2
            114 109 110 1
            115 110 111 2
            116 106 111 1
            117  97 112 1
            118  97 113 2
            119 114 115 1
            120 115 116 1
            121 116 117 1
            122 117 118 1
            123 118 119 1
            124 119 120 1
            125 120 121 1
            126 121 122 1
            127 121 123 2
            128 122 124 1
            129 124 125 1
            130 125 126 1
            131 126 127 1
            132 127 128 1
            133 128 129 1
            134 129 130 1
            135 130 131 1
            136 130 132 2
            137 131 133 1
            138 133 134 1
            139 134 135 1
            140 128 136 1 #Up
            141 136 137 1
            142 136 138 2
            143 133 139 1 #Down
            144 139 140 2
            145 139 141 1
            146 135 142 1
            147 142 143 1
            148 142 144 2
            149 114 112 1

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