KEGG   DRUG: Eribulin mesylateHelp
Entry
D08914                      Drug                                   

Name
Eribulin mesylate (USAN);
Eribulin mesilate (JAN);
Halaven (TN)
Product
Formula
C40H59NO11. CH4SO3
Exact mass
825.3969
Mol weight
826.0022
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Therapeutic category: 
ATC code: 
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
  Disease
Breast cancer [DS:H00031]
Comment
Halichondrin B [CPD:C16791] analog
Target
  Pathway
Gap junction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX41 Eribulin
      D08914  Eribulin mesylate (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D08914  Eribulin mesylate (USAN); Eribulin mesilate (JAN)
Target-based classification of drugs [BR:br08310]
 Others
  Other
   tubulin beta
    Eribulin
     D08914  Eribulin mesylate (USAN)
Antineoplastics [br08340.html]
 D08914
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D08914
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08914
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D08914
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D08914
Orphan drugs in the USA [br08355.html]
 Orphan drugs in the USA
  D08914
BRITE hierarchy
Other DBs
CAS: 
441045-17-6
PubChem: 
ChEBI: 
ChEMBL: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        57
            1   C1y C    16.4500  -12.6000
            2   C1y C    16.4500  -11.2700
            3   C1b C    17.6400  -10.5700
            4   C5a C    18.7600  -11.2700
            5   C1b C    19.9500  -10.5700
            6   C1y C    21.0700  -11.2700
            7   C1x C    22.2600  -10.5700
            8   C1x C    23.3800  -11.2700
            9   C1y C    23.3800  -12.6000
            10  C1y C    22.1900  -13.3000
            11  C1y C    22.1900  -14.6300
            12  C1y C    23.3800  -15.3300
            13  C1y C    24.5700  -14.6300
            14  O2x O    24.5700  -13.3000
            15  O2x O    21.0000  -15.3300
            16  C1z C    21.0000  -16.7300
            17  C1x C    22.1900  -17.3600
            18  O2x O    23.3800  -16.7300
            19  C1y C    24.2200  -17.3600
            20  C1y C    25.7600  -15.3300
            21  C1b C    19.8100  -17.3600
            22  C1b C    19.8100  -18.7600
            23  C1y C    18.6900  -19.3900
            24  C1x C    18.6900  -20.7900
            25  O2x O    17.5000  -18.7600
            26  C1y C    16.3100  -19.4600
            27  C1b C    15.1200  -18.7600
            28  C2y C    16.3100  -20.7900
            29  C1b C    15.1200  -17.3600
            30  C1y C    16.3100  -16.7300
            31  O2x O    16.3100  -15.3300
            32  C1x C    17.4300  -17.3600
            33  C1y C    18.6200  -16.7300
            34  C2y C    18.6200  -15.3300
            35  C1y C    17.5000  -14.6300
            36  C1b C    17.5000  -13.3000
            37  C2a C    19.6700  -14.6300
            38  O5a O    18.7600  -12.6000
            39  O2x O    21.0700  -12.6000
            40  O2x O    22.1900  -16.0300
            41  C2a C    15.3300  -21.7000
            42  C1y C    15.1851  -10.8590
            43  C1y C    14.4033  -11.9350
            44  O2x O    15.1851  -13.0110
            45  O2a O    14.7503   -9.5209
            46  C1b C    13.0204  -11.9354
            47  C1c C    12.3347  -10.7492
            48  C1b C    10.9203  -10.7497
            49  N1a N    10.2327   -9.5603
            50  C1a C    15.4503   -8.3085
            51  O1a O    13.0172   -9.5660
            52  C1a C    19.3900  -16.1700
            53  S4a S    32.7600  -14.6300
            54  O1d O    32.7600  -13.2300
            55  O1d O    32.7600  -16.0300
            56  O1d O    34.1600  -14.6300
            57  C1a C    31.3600  -14.6300
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   12  18 1
            19   17  19 1
            20   13  20 1
            21   20  19 1
            22   16  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 1
            30   28  24 1
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   31  35 1
            39    1  36 1
            40   36  35 1
            41   34  37 2
            42    4  38 2
            43    6  39 1
            44   39  10 1
            45   16  40 1 #Up
            46   20  40 1 #Up
            47   19  18 1
            48   28  41 2
            49    2  42 1
            50   42  43 1
            51   43  44 1
            52    1  44 1
            53   42  45 1 #Down
            54   43  46 1 #Down
            55   46  47 1
            56   47  48 1
            57   48  49 1
            58   45  50 1
            59   47  51 1 #Up
            60   33  52 1 #Down
            61   53  54 2
            62   53  55 2
            63   53  56 1
            64   53  57 1

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