KEGG   DRUG: Firtecan pegol
Entry
D10464                      Drug                                   

Name
Firtecan pegol (USAN/INN)
Formula
C110H106N12O33(C2H4O)n(C2H4O)n(C2H4O)n(C2H4O)n
Structure
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Target
TOP1 [HSA:7150] [KO:K03163]
HIF1A [HSA:3091] [KO:K08268]
  Pathway
hsa04066  HIF-1 signaling pathway
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D10464  Firtecan pegol (USAN/INN)
 Not elsewhere classified
  Signaling molecules
   Transcription factor
    HIF1A
     D10464  Firtecan pegol (USAN/INN)
Other DBs
CAS: 946062-05-1
PubChem: 172232557
KCF data

ATOM        167
            1   C5a C    42.0700  -20.5800
            2   C1b C    40.8800  -21.2800
            3   N1b N    43.2600  -21.2800
            4   O5a O    42.0700  -19.1800
            5   O2a O    39.6900  -20.5800
            6   C1b C    38.5000  -21.2800
            7   C1b C    37.3100  -20.5800
            8   O2a O    36.1200  -21.2800
            9   C1b C    44.4500  -20.5800
            10  C7a C    45.6400  -21.2800
            11  O6a O    46.8300  -20.5800
            12  O7a O    45.6400  -22.6800
            13  C1z C    45.6400  -24.0800
            14  C8y C    46.3400  -25.3400
            15  C8y C    45.5700  -26.4600
            16  C1x C    44.1700  -26.4600
            17  O7x O    43.5400  -25.2700
            18  C7x C    44.2400  -24.0800
            19  O6a O    43.6100  -22.8200
            20  C8x C    47.7400  -25.3400
            21  C8y C    48.3000  -26.6700
            22  N4y N    47.6000  -27.7900
            23  C8y C    46.2000  -27.7900
            24  O5x O    45.5000  -28.9800
            25  C8y C    49.7000  -27.0200
            26  C8y C    49.7000  -28.3500
            27  C1x C    48.4400  -28.8400
            28  C8y C    52.1500  -27.0200
            29  C8y C    52.1500  -28.4200
            30  C8y C    50.9600  -29.1200
            31  N5x N    50.9600  -26.3200
            32  C8x C    53.3400  -26.3200
            33  C8x C    54.6000  -27.0200
            34  C8y C    54.6000  -28.4200
            35  C8x C    53.3400  -29.1200
            36  O1a O    55.7900  -29.1200
            37  C1b C    50.9600  -30.5200
            38  C1a C    52.1500  -31.2200
            39  C1b C    47.0400  -24.0800
            40  C1a C    47.7400  -22.8900
            41  C1b C    34.9300  -20.5800
            42  C5a C    22.0500  -20.4400
            43  C1b C    23.2400  -21.1400
            44  N1b N    20.8600  -21.1400
            45  O5a O    22.0500  -19.0400
            46  O2a O    24.4300  -20.4400
            47  C1b C    25.6200  -21.1400
            48  C1b C    26.8100  -20.4400
            49  O2a O    28.0000  -21.1400
            50  C1b C    30.1700  -20.4400
            51  C1b C    33.7400  -16.0300
            52  C1c C    34.9300  -16.7300
            53  O2a O    32.5500  -16.7300
            54  O2a O    36.1200  -16.0300
            55  C1b C    37.3100  -16.7300
            56  C1b C    31.3600  -16.0300
            57  C1c C    30.1700  -16.7300
            58  O2a O    27.9300  -16.0300
            59  C1b C    26.7400  -16.7300
            60  C1b C    38.5000  -16.0300
            61  O2a O    39.6900  -16.7300
            62  C1b C    25.5500  -16.0300
            63  O2a O    24.3600  -16.7300
            64  C1b C    23.1700  -16.0300
            65  C5a C    21.9800  -16.7300
            66  N1b N    20.7900  -16.0300
            67  O5a O    21.9800  -18.1300
            68  C1b C    19.6000  -16.7300
            69  C7a C    18.4100  -16.0300
            70  O6a O    17.2200  -16.7300
            71  O7a O    18.4100  -14.6300
            72  C1z C    18.4100  -13.2300
            73  C7x C    19.8100  -13.2300
            74  O7x O    20.5100  -11.9700
            75  C1x C    19.7400  -10.7800
            76  C8y C    18.3400  -10.7800
            77  C8y C    17.6400  -12.0400
            78  O6a O    20.5100  -14.4200
            79  C8y C    17.5700   -9.5900
            80  N4y N    16.2400   -9.5900
            81  C8y C    15.5400  -10.8500
            82  C8x C    16.2400  -12.0400
            83  O5x O    18.2700   -8.4000
            84  C1x C    15.2600   -8.4700
            85  C8y C    13.9300   -9.1000
            86  C8y C    13.9300  -10.5700
            87  C8y C    11.4800   -9.1000
            88  C8y C    11.4800  -10.5000
            89  N5x N    12.6700  -11.2000
            90  C8y C    12.6700   -8.4000
            91  C8x C    10.2900   -8.4000
            92  C8y C     9.0300   -9.1000
            93  C8x C     9.0300  -10.5000
            94  C8x C    10.2900  -11.2000
            95  C1b C    12.6700   -7.0000
            96  C1a C    11.4100   -6.3000
            97  O1a O     7.8400   -8.4000
            98  C1b C    17.0100  -13.2300
            99  C1a C    16.3100  -14.4900
            100 C1b C    19.6700  -20.4400
            101 C7a C    18.4800  -21.1400
            102 O6a O    17.2900  -20.4400
            103 O7a O    18.4800  -22.5400
            104 C1z C    18.4800  -23.9400
            105 C8y C    17.7800  -25.2000
            106 C8y C    18.5500  -26.3200
            107 C1x C    19.9500  -26.3200
            108 O7x O    20.5800  -25.1300
            109 C7x C    19.8800  -23.9400
            110 O6a O    20.5100  -22.6800
            111 C8x C    16.3800  -25.2000
            112 C8y C    15.8200  -26.5300
            113 N4y N    16.5200  -27.6500
            114 C8y C    17.9200  -27.6500
            115 O5x O    18.6200  -28.8400
            116 C8y C    14.4200  -26.8800
            117 C8y C    14.4200  -28.2100
            118 C1x C    15.6800  -28.7000
            119 C8y C    11.9700  -26.8800
            120 C8y C    11.9700  -28.2800
            121 C8y C    13.1600  -28.9800
            122 N5x N    13.1600  -26.1800
            123 C8x C    10.7800  -26.1800
            124 C8x C     9.5200  -26.8800
            125 C8y C     9.5200  -28.2800
            126 C8x C    10.7800  -28.9800
            127 O1a O     8.3300  -28.9800
            128 C1b C    13.1600  -30.3800
            129 C1a C    11.9700  -31.0800
            130 C1b C    40.8800  -16.0300
            131 C5a C    42.0700  -16.7300
            132 N1b N    43.2600  -16.0300
            133 O5a O    42.0700  -18.1300
            134 C1b C    17.0800  -23.9400
            135 C1a C    16.3800  -22.7500
            136 C1b C    44.4500  -16.7300
            137 C7a C    45.7100  -16.0300
            138 O6a O    46.9000  -16.8000
            139 O7a O    45.7100  -14.6300
            140 C1z C    45.7100  -13.2300
            141 C7x C    44.3100  -13.2300
            142 O7x O    43.6100  -11.9700
            143 C1x C    44.3800  -10.7800
            144 C8y C    45.7800  -10.7800
            145 C8y C    46.4800  -12.0400
            146 O6a O    43.6100  -14.4200
            147 C8y C    46.5500   -9.5900
            148 N4y N    47.8800   -9.5900
            149 C8y C    48.5800  -10.8500
            150 C8x C    47.8800  -12.0400
            151 O5x O    45.8500   -8.4000
            152 C1x C    48.8600   -8.4700
            153 C8y C    50.1900   -9.1000
            154 C8y C    50.1900  -10.5700
            155 C8y C    52.6400   -9.1000
            156 C8y C    52.6400  -10.5000
            157 N5x N    51.4500  -11.2000
            158 C8y C    51.4500   -8.4000
            159 C8x C    53.8300   -8.4000
            160 C8y C    55.0900   -9.1000
            161 C8x C    55.0900  -10.5000
            162 C8x C    53.8300  -11.2000
            163 C1b C    51.4500   -7.0000
            164 C1a C    52.7100   -6.3000
            165 O1a O    56.2800   -8.4000
            166 C1b C    47.1100  -13.2300
            167 C1a C    47.8100  -14.4900
BOND        186
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12   13  12 1 #Up
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   18  19 2
            20   14  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   15  23 1
            25   23  24 2
            26   21  25 1
            27   25  26 2
            28   26  27 1
            29   22  27 1
            30   28  29 1
            31   29  30 2
            32   30  26 1
            33   25  31 1
            34   28  31 2
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   29  35 1
            40   34  36 1
            41   30  37 1
            42   37  38 1
            43   13  39 1 #Down
            44   39  40 1
            45    8  41 1
            46   42  43 1
            47   42  44 1
            48   42  45 2
            49   43  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   51  52 1
            55   51  53 1
            56   52  54 1
            57   54  55 1
            58   53  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   55  60 1
            63   60  61 1
            64   59  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   65  67 2
            70   66  68 1
            71   68  69 1
            72   69  70 2
            73   69  71 1
            74   72  71 1 #Up
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 2
            80   72  77 1
            81   73  78 2
            82   76  79 1
            83   79  80 1
            84   80  81 1
            85   81  82 2
            86   77  82 1
            87   79  83 2
            88   80  84 1
            89   84  85 1
            90   85  86 2
            91   81  86 1
            92   87  88 1
            93   88  89 2
            94   89  86 1
            95   85  90 1
            96   87  90 2
            97   87  91 1
            98   91  92 2
            99   92  93 1
            100  93  94 2
            101  88  94 1
            102  90  95 1
            103  95  96 1
            104  92  97 1
            105  72  98 1 #Down
            106  98  99 1
            107  50  57 1
            108  44 100 1
            109 100 101 1
            110 101 102 2
            111 101 103 1
            112 104 103 1 #Down
            113 104 105 1
            114 105 106 2
            115 106 107 1
            116 107 108 1
            117 108 109 1
            118 104 109 1
            119 109 110 2
            120 105 111 1
            121 111 112 2
            122 112 113 1
            123 113 114 1
            124 106 114 1
            125 114 115 2
            126 112 116 1
            127 116 117 2
            128 117 118 1
            129 113 118 1
            130 119 120 1
            131 120 121 2
            132 121 117 1
            133 116 122 1
            134 119 122 2
            135 119 123 1
            136 123 124 2
            137 124 125 1
            138 125 126 2
            139 120 126 1
            140 125 127 1
            141 121 128 1
            142 128 129 1
            143  61 130 1
            144 130 131 1
            145 131 132 1
            146 131 133 2
            147 104 134 1 #Up
            148 134 135 1
            149 132 136 1
            150 136 137 1
            151 137 138 2
            152 137 139 1
            153 140 139 1 #Down
            154 140 141 1
            155 141 142 1
            156 142 143 1
            157 143 144 1
            158 144 145 2
            159 140 145 1
            160 141 146 2
            161 144 147 1
            162 147 148 1
            163 148 149 1
            164 149 150 2
            165 145 150 1
            166 147 151 2
            167 148 152 1
            168 152 153 1
            169 153 154 2
            170 149 154 1
            171 155 156 1
            172 156 157 2
            173 157 154 1
            174 153 158 1
            175 155 158 2
            176 155 159 1
            177 159 160 2
            178 160 161 1
            179 161 162 2
            180 156 162 1
            181 158 163 1
            182 163 164 1
            183 160 165 1
            184 140 166 1 #Up
            185 166 167 1
            186  41  52 1
BRACKET     1    25.0600  -17.5700   25.0600  -14.6300
            1    28.7700  -14.6300   28.7700  -17.5700
            1  n
 ORIGINAL  1   58  59  62
 REPEAT    1
            2    25.1300  -21.9100   25.1300  -19.4600
            2    28.9800  -19.4600   28.9800  -21.9100
            2  n
 ORIGINAL  2   47  48  49
 REPEAT    2
            3    35.2800  -17.8500   35.2800  -15.1200
            3    38.8500  -15.1200   38.8500  -17.8500
            3  n
 ORIGINAL  3   54  55  60
 REPEAT    3
            4    35.3500  -22.6800   35.3500  -19.6700
            4    38.9900  -19.6700   38.9900  -22.6800
            4  n
 ORIGINAL  4    6   7   8
 REPEAT    4

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