KEGG   DRUG: Etirinotecan pegol tetrahydrochlorideHelp
Entry
D10422                      Drug                                   

Name
Etirinotecan pegol tetrahydrochloride (USAN)
Formula
C153H176N20O36(C2H4O)n(C2H4O)n(C2H4O)n(C2H4O)n. 4HCl
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Remark
ATC code: L01XX56
Chemical structure group: DG01267
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Target
TOP1 [HSA:7150] [KO:K03163]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX56 Etirinotecan pegol
      D10422  Etirinotecan pegol tetrahydrochloride (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D10422  Etirinotecan pegol tetrahydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 1193151-09-5
PubChem: 172232515
LinkDB All DBs
KCF data Show

ATOM        225
            1   C1d C    39.1300  -28.0000
            2   C8y C    16.2400  -21.0000
            3   C8x C    16.2400  -22.4000
            4   C8x C    17.4300  -23.1000
            5   C8y C    18.6200  -22.4000
            6   C8y C    18.6200  -21.0000
            7   C8x C    17.4300  -20.3000
            8   N5x N    19.8800  -23.1000
            9   C8y C    21.0700  -22.4000
            10  C8y C    21.0700  -21.0000
            11  C8y C    19.8800  -20.3000
            12  O7a O    14.9800  -20.3000
            13  C7a C    13.7900  -21.0000
            14  O6a O    13.7900  -22.4000
            15  N1y N    12.6000  -20.3000
            16  C1x C    12.6000  -18.9700
            17  C1x C    11.3400  -18.2700
            18  C1y C    10.1500  -18.9700
            19  C1x C    10.1500  -20.3000
            20  C1x C    11.3400  -21.0000
            21  N1y N     8.9600  -18.2700
            22  C1x C     8.9600  -16.8000
            23  C1x C     7.7000  -16.1000
            24  C1x C     6.5100  -16.8000
            25  C1x C     6.5100  -18.2700
            26  C1x C     7.7000  -18.9700
            27  C8y C    22.4000  -22.8200
            28  N4y N    23.2400  -21.7000
            29  C1x C    22.4000  -20.5800
            30  C8y C    24.5700  -21.7000
            31  C8y C    25.2700  -22.8900
            32  C8y C    24.6400  -24.0800
            33  C8x C    23.1700  -24.0800
            34  C1z C    25.3400  -25.2700
            35  C7x C    26.6700  -25.2700
            36  O7x O    27.3000  -24.0800
            37  C1x C    26.6000  -22.8900
            38  O5x O    25.2700  -20.4400
            39  O6a O    27.3700  -26.1100
            40  C1b C    19.8800  -18.9700
            41  C1a C    18.6200  -18.2700
            42  C1b C    23.9400  -25.2700
            43  O7a O    25.3400  -26.7400
            44  C1a C    23.2400  -26.5300
            45  C7a C    26.5300  -27.4400
            46  C1b C    27.7200  -26.7400
            47  N1b N    28.9100  -27.4400
            48  C5a C    30.1000  -26.7400
            49  C1b C    31.2900  -27.4400
            50  O2a O    32.4800  -26.7400
            51  C1b C    33.6700  -27.4400
            52  C1b C    34.8600  -26.7400
            53  O6a O    26.5300  -28.8400
            54  O5a O    30.1000  -25.3400
            55  O2a O    36.0500  -27.4400
            56  C1b C    37.2400  -26.7400
            57  C8y C    61.9500  -34.0200
            58  C8x C    61.9500  -32.6200
            59  C8x C    60.7600  -31.9900
            60  C8y C    59.5700  -32.6900
            61  C8y C    59.5700  -34.0900
            62  C8x C    60.7600  -34.7900
            63  N5x N    58.3100  -31.9900
            64  C8y C    57.1200  -32.6900
            65  C8y C    57.1200  -34.0900
            66  C8y C    58.3100  -34.7900
            67  O7a O    63.2100  -34.6500
            68  C7a C    64.4000  -33.9500
            69  O6a O    64.4000  -32.5500
            70  N1y N    65.5900  -34.6500
            71  C1x C    65.6600  -35.9800
            72  C1x C    66.9200  -36.6100
            73  C1y C    68.1100  -35.9100
            74  C1x C    68.0400  -34.5800
            75  C1x C    66.8500  -33.8800
            76  N1y N    69.3000  -36.6100
            77  C1x C    69.3000  -38.0800
            78  C1x C    70.6300  -38.7800
            79  C1x C    71.7500  -38.0100
            80  C1x C    71.7500  -36.5400
            81  C1x C    70.5600  -35.9100
            82  C8y C    55.7900  -32.3400
            83  N4y N    54.9500  -33.4600
            84  C1x C    55.7900  -34.5800
            85  C8y C    53.6200  -33.4600
            86  C8y C    52.9200  -32.2700
            87  C8y C    53.5500  -31.0800
            88  C8x C    55.0200  -31.0800
            89  C1z C    52.7800  -29.9600
            90  C7x C    51.4500  -29.9600
            91  O7x O    50.8900  -31.1500
            92  C1x C    51.5900  -32.2700
            93  O5x O    52.9200  -34.7200
            94  O6a O    50.7500  -29.1200
            95  C1b C    54.1800  -29.8900
            96  O7a O    52.7800  -28.4200
            97  C1a C    54.8800  -28.6300
            98  C7a C    51.5900  -27.7900
            99  C1b C    50.4000  -28.4900
            100 N1b N    49.2100  -27.8600
            101 C5a C    48.0200  -28.5600
            102 C1b C    46.8300  -27.8600
            103 O2a O    45.6400  -28.6300
            104 C1b C    44.4500  -27.9300
            105 C1b C    43.2600  -28.6300
            106 O6a O    51.5900  -26.3900
            107 O5a O    48.0200  -29.9600
            108 O2a O    42.0700  -27.9300
            109 C1b C    40.8800  -28.7000
            110 C1b C    58.3100  -36.1900
            111 C1a C    59.5000  -36.8900
            112 C1b C    39.1300  -36.8200
            113 C1b C    39.1300  -18.9700
            114 O2a O    40.3200  -18.2700
            115 C8y C    60.2000  -24.3600
            116 C8x C    60.2000  -22.9600
            117 C8x C    59.0100  -22.3300
            118 C8y C    57.8200  -23.0300
            119 C8y C    57.8200  -24.4300
            120 C8x C    59.0100  -25.1300
            121 N5x N    56.5600  -22.3300
            122 C8y C    55.3700  -23.0300
            123 C8y C    55.3700  -24.4300
            124 C8y C    56.5600  -25.1300
            125 O7a O    61.4600  -24.9900
            126 C7a C    62.6500  -24.2900
            127 O6a O    62.6500  -22.8900
            128 N1y N    63.8400  -24.9900
            129 C1x C    63.9100  -26.3200
            130 C1x C    65.1700  -26.9500
            131 C1y C    66.3600  -26.2500
            132 C1x C    66.2900  -24.9200
            133 C1x C    65.1000  -24.2200
            134 N1y N    67.5500  -26.9500
            135 C1x C    67.5500  -28.4200
            136 C1x C    68.8800  -29.1200
            137 C1x C    70.0000  -28.3500
            138 C1x C    70.0000  -26.8800
            139 C1x C    68.8100  -26.2500
            140 C8y C    54.0400  -22.6800
            141 N4y N    53.2000  -23.8000
            142 C1x C    54.0400  -24.9200
            143 C8y C    51.8700  -23.8000
            144 C8y C    51.1700  -22.6100
            145 C8y C    51.8000  -21.4200
            146 C8x C    53.2700  -21.4200
            147 C1z C    51.0300  -20.3000
            148 C7x C    49.7000  -20.3000
            149 O7x O    49.1400  -21.4900
            150 C1x C    49.8400  -22.6100
            151 O5x O    51.1700  -25.0600
            152 O6a O    49.0000  -19.4600
            153 C1b C    52.4300  -20.2300
            154 O7a O    51.0300  -18.7600
            155 C1a C    53.1300  -18.9700
            156 C7a C    49.8400  -18.1300
            157 C1b C    48.6500  -18.8300
            158 N1b N    47.4600  -18.2000
            159 C5a C    46.2700  -18.9000
            160 C1b C    45.0800  -18.2000
            161 O2a O    43.8900  -18.9700
            162 C1b C    42.7000  -18.2700
            163 C1b C    41.5100  -18.9700
            164 O6a O    49.8400  -16.7300
            165 O5a O    46.2700  -20.3000
            166 C1b C    56.5600  -26.5300
            167 C1a C    57.7500  -27.2300
            168 O2a O    37.9400  -37.5200
            169 C8y C    18.1300  -31.0800
            170 C8x C    18.1300  -32.4800
            171 C8x C    19.3200  -33.1800
            172 C8y C    20.5100  -32.4800
            173 C8y C    20.5100  -31.0800
            174 C8x C    19.3200  -30.3800
            175 N5x N    21.7700  -33.1800
            176 C8y C    22.9600  -32.4800
            177 C8y C    22.9600  -31.0800
            178 C8y C    21.7700  -30.3800
            179 O7a O    16.8700  -30.3800
            180 C7a C    15.6800  -31.0800
            181 O6a O    15.6800  -32.4800
            182 N1y N    14.4900  -30.3800
            183 C1x C    14.4900  -29.0500
            184 C1x C    13.2300  -28.3500
            185 C1y C    12.0400  -29.0500
            186 C1x C    12.0400  -30.3800
            187 C1x C    13.2300  -31.0800
            188 N1y N    10.8500  -28.3500
            189 C1x C    10.8500  -26.8800
            190 C1x C     9.5900  -26.1800
            191 C1x C     8.4000  -26.8800
            192 C1x C     8.4000  -28.3500
            193 C1x C     9.5900  -29.0500
            194 C8y C    24.2900  -32.9000
            195 N4y N    25.1300  -31.7800
            196 C1x C    24.2900  -30.6600
            197 C8y C    26.4600  -31.7800
            198 C8y C    27.1600  -32.9700
            199 C8y C    26.5300  -34.1600
            200 C8x C    25.0600  -34.1600
            201 C1z C    27.2300  -35.3500
            202 C7x C    28.5600  -35.3500
            203 O7x O    29.1900  -34.1600
            204 C1x C    28.4900  -32.9700
            205 O5x O    27.1600  -30.5200
            206 O6a O    29.2600  -36.1900
            207 C1b C    21.7700  -29.0500
            208 C1a C    20.5100  -28.3500
            209 C1b C    25.8300  -35.3500
            210 O7a O    27.2300  -36.8200
            211 C1a C    25.1300  -36.6100
            212 C7a C    28.4200  -37.5200
            213 C1b C    29.6100  -36.8200
            214 N1b N    30.8000  -37.5200
            215 C5a C    31.9900  -36.8200
            216 C1b C    33.1800  -37.5200
            217 O2a O    34.3700  -36.8200
            218 C1b C    35.5600  -37.5200
            219 C1b C    36.7500  -36.8200
            220 O6a O    28.4200  -38.9200
            221 O5a O    31.9900  -35.4200
            222 X   Cl   42.0700  -36.8200
            223 X   Cl   42.0700  -36.8200
            224 X   Cl   42.0700  -36.8200
            225 X   Cl   42.0700  -36.8200
BOND        248
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29    9  27 1
            30   27  28 1
            31   28  29 1
            32   10  29 1
            33   28  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   31  37 1
            42   33  27 2
            43   30  38 2
            44   35  39 2
            45   11  40 1
            46   40  41 1
            47   34  42 1 #Down
            48   34  43 1 #Up
            49   42  44 1
            50   43  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   45  53 2
            59   48  54 2
            60   52  55 1
            61   55  56 1
            62   56   1 1
            63   57  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   57  62 1
            69   60  63 1
            70   63  64 2
            71   64  65 1
            72   65  66 2
            73   61  66 1
            74   57  67 1
            75   67  68 1
            76   68  69 2
            77   68  70 1
            78   70  71 1
            79   71  72 1
            80   72  73 1
            81   73  74 1
            82   74  75 1
            83   70  75 1
            84   73  76 1
            85   76  77 1
            86   77  78 1
            87   78  79 1
            88   79  80 1
            89   80  81 1
            90   76  81 1
            91   64  82 1
            92   82  83 1
            93   83  84 1
            94   65  84 1
            95   83  85 1
            96   85  86 1
            97   86  87 2
            98   87  88 1
            99   87  89 1
            100  89  90 1
            101  90  91 1
            102  91  92 1
            103  86  92 1
            104  88  82 2
            105  85  93 2
            106  90  94 2
            107  89  95 1 #Down
            108  89  96 1 #Up
            109  95  97 1
            110  96  98 1
            111  98  99 1
            112  99 100 1
            113 100 101 1
            114 101 102 1
            115 102 103 1
            116 103 104 1
            117 104 105 1
            118  98 106 2
            119 101 107 2
            120 105 108 1
            121 108 109 1
            122 109   1 1
            123  66 110 1
            124 110 111 1
            125   1 112 1
            126   1 113 1
            127 113 114 1
            128 115 116 2
            129 116 117 1
            130 117 118 2
            131 118 119 1
            132 119 120 2
            133 115 120 1
            134 118 121 1
            135 121 122 2
            136 122 123 1
            137 123 124 2
            138 119 124 1
            139 115 125 1
            140 125 126 1
            141 126 127 2
            142 126 128 1
            143 128 129 1
            144 129 130 1
            145 130 131 1
            146 131 132 1
            147 132 133 1
            148 128 133 1
            149 131 134 1
            150 134 135 1
            151 135 136 1
            152 136 137 1
            153 137 138 1
            154 138 139 1
            155 134 139 1
            156 122 140 1
            157 140 141 1
            158 141 142 1
            159 123 142 1
            160 141 143 1
            161 143 144 1
            162 144 145 2
            163 145 146 1
            164 145 147 1
            165 147 148 1
            166 148 149 1
            167 149 150 1
            168 144 150 1
            169 146 140 2
            170 143 151 2
            171 148 152 2
            172 147 153 1 #Down
            173 147 154 1 #Up
            174 153 155 1
            175 154 156 1
            176 156 157 1
            177 157 158 1
            178 158 159 1
            179 159 160 1
            180 160 161 1
            181 161 162 1
            182 162 163 1
            183 156 164 2
            184 159 165 2
            185 163 114 1
            186 124 166 1
            187 166 167 1
            188 112 168 1
            189 169 170 2
            190 170 171 1
            191 171 172 2
            192 172 173 1
            193 173 174 2
            194 169 174 1
            195 172 175 1
            196 175 176 2
            197 176 177 1
            198 177 178 2
            199 173 178 1
            200 169 179 1
            201 179 180 1
            202 180 181 2
            203 180 182 1
            204 182 183 1
            205 183 184 1
            206 184 185 1
            207 185 186 1
            208 186 187 1
            209 182 187 1
            210 185 188 1
            211 188 189 1
            212 189 190 1
            213 190 191 1
            214 191 192 1
            215 192 193 1
            216 188 193 1
            217 176 194 1
            218 194 195 1
            219 195 196 1
            220 177 196 1
            221 195 197 1
            222 197 198 1
            223 198 199 2
            224 199 200 1
            225 199 201 1
            226 201 202 1
            227 202 203 1
            228 203 204 1
            229 198 204 1
            230 200 194 2
            231 197 205 2
            232 202 206 2
            233 178 207 1
            234 207 208 1
            235 201 209 1 #Down
            236 201 210 1 #Up
            237 209 211 1
            238 210 212 1
            239 212 213 1
            240 213 214 1
            241 214 215 1
            242 215 216 1
            243 216 217 1
            244 217 218 1
            245 218 219 1
            246 212 220 2
            247 215 221 2
            248 219 168 1
BRACKET     1    31.7800  -28.7000   31.7800  -25.6900
            1    35.2800  -25.6900   35.2800  -28.7000
            1  n
 ORIGINAL  1   50  51  52
 REPEAT    1
            2    42.7700  -29.7500   42.7700  -26.7400
            2    46.2700  -26.7400   46.2700  -29.7500
            2  n
 ORIGINAL  2  103 104 105
 REPEAT    2
            3    41.0900  -20.3000   41.0900  -17.4300
            3    44.6600  -17.4300   44.6600  -20.3000
            3  n
 ORIGINAL  3  161 162 163
 REPEAT    3
            4    33.6700  -38.7800   33.6700  -35.1400
            4    37.0300  -35.1400   37.0300  -38.7800
            4  n
 ORIGINAL  4  217 218 219
 REPEAT    4
            5    40.2500  -38.0100   40.2500  -35.8400
            5    43.6800  -35.8400   43.6800  -38.0100
            5  4
 ORIGINAL  5  222
 REPEAT    5  223 224 225

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