KEGG   DRUG: Cevipabulin fumarateHelp
Entry
D06576                      Drug                                   

Name
Cevipabulin fumarate (USAN);
Cevipabulin fumarate dihydrate
Formula
C18H18ClF5N6O. C4H4O4. 2H2O
Exact mass
616.1472
Mol weight
616.9229
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01413
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
Target
  Pathway
hsa04540  Gap junction
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D06576  Cevipabulin fumarate (USAN)
BRITE hierarchy
Other DBs
CAS: 849550-69-2
PubChem: 47208232
ChEMBL: CHEMBL2107322
LigandBox: D06576
KCF data Show

ATOM        41
            1   C8y C    13.2300  -15.8200
            2   C8y C    13.2300  -17.2200
            3   N5x N    14.4424  -17.9200
            4   C8y C    15.6549  -17.2200
            5   N4y N    15.6549  -15.8200
            6   C8y C    14.4424  -15.1200
            7   N5x N    16.9864  -17.6526
            8   C8x C    17.8093  -16.5200
            9   N5x N    16.9864  -15.3874
            10  X   Cl   12.0176  -17.9200
            11  N1b N    14.4424  -13.3702
            12  C8y C    12.0176  -15.1200
            13  C1c C    15.6380  -12.6798
            14  C1d C    16.8252  -13.3652
            15  X   F    18.0376  -14.0652
            16  X   F    16.1171  -14.5921
            17  X   F    17.5166  -12.1673
            18  C1a C    15.6382  -11.2703
            19  C8y C    12.0176  -13.7202
            20  C8x C    10.8051  -13.0202
            21  C8y C     9.5927  -13.7202
            22  C8x C     9.5927  -15.1200
            23  C8y C    10.8051  -15.8200
            24  X   F    13.2468  -13.0103
            25  X   F    10.8051  -17.2198
            26  O2a O     8.3782  -13.0190
            27  C1b C     7.1818  -13.7099
            28  C1b C     5.9949  -13.0247
            29  C1b C     4.8034  -13.7128
            30  N1b N     3.6140  -13.0261
            31  C1a C     2.4238  -13.7135
            32  C6a C    21.4675  -13.1592
            33  C2b C    22.6786  -13.8612
            34  O6a O    20.2565  -13.8612
            35  O6a O    21.4675  -11.7611
            36  C2b C    23.8953  -13.1592
            37  C6a C    25.1063  -13.8612
            38  O6a O    26.3173  -13.1592
            39  O6a O    25.1063  -15.2593
            40  O0  O    23.2400  -17.0100
            41  O0  O    23.2400  -17.0100
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    2  10 1
            12    6  11 1
            13    1  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19   13  18 1 #Up
            20   12  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   12  23 1
            26   19  24 1
            27   23  25 1
            28   21  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   32  33 1
            35   32  34 1
            36   32  35 2
            37   33  36 2
            38   36  37 1
            39   37  38 1
            40   37  39 2
BRACKET     1    21.2800  -17.7800   21.2800  -16.0300
            1    23.8700  -16.0300   23.8700  -17.7800
            1  2
 ORIGINAL  1   40
 REPEAT    1   41

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