KEGG   DRUG: Valemetostat tosilate
Entry
D11662                      Drug                                   

Name
Valemetostat tosilate (JAN);
Valemetostat tosylate
Formula
C26H34ClN3O4. C7H8O3S
Exact mass
659.2432
Mol weight
660.2205
Structure
Remark
Chemical structure group: DG03075
Efficacy
Antineoplastic, histone methyltransferase inhibitor
Target
EZH [HSA:2145 2146] [KO:K17451 K11430]
  Pathway
hsa00310  Lysine degradation
hsa05206  MicroRNAs in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    EZH
     D11662  Valemetostat tosilate (JAN)
Other DBs
CAS: 1809336-93-3
PubChem: 405226529
LinkDB
KCF data

ATOM        45
            1   C8x C    27.1031  -15.4775
            2   C8y C    27.1031  -16.8782
            3   N4x N    25.9125  -17.5785
            4   C8y C    24.6519  -16.8782
            5   C8y C    24.6519  -15.4775
            6   C8y C    25.9125  -14.7772
            7   C1b C    23.4614  -14.7772
            8   N1b N    22.2708  -15.4775
            9   C5a C    21.0802  -14.7772
            10  C8y C    19.8896  -15.4775
            11  O5a O    21.0802  -13.3765
            12  C8x C    19.8896  -16.8782
            13  C8y C    18.6990  -17.5785
            14  C8y C    17.5085  -16.8782
            15  C8y C    17.5085  -15.4775
            16  C8y C    18.6990  -14.7772
            17  C1a C    18.6990  -13.3765
            18  X   Cl   18.6990  -18.9792
            19  O2x O    16.1778  -17.2984
            20  C1z C    15.3374  -16.1778
            21  O2x O    16.1778  -14.9873
            22  C1y C    13.9367  -16.1778
            23  C1a C    14.7071  -17.4384
            24  C1x C    13.2364  -17.3684
            25  C1x C    11.8357  -17.3684
            26  C1y C    11.1354  -16.1778
            27  C1x C    11.8357  -14.9172
            28  C1x C    13.2364  -14.9172
            29  N1c N     9.7347  -16.1778
            30  C1a C     9.0344  -17.3684
            31  C1a C     9.0344  -14.9873
            32  C1a C    25.9125  -13.3765
            33  O5x O    23.4614  -17.5785
            34  C1a C    28.2937  -17.5785
            35  C8x C    31.2200  -16.3100
            36  C8x C    31.2200  -17.7100
            37  C8y C    32.4324  -18.4100
            38  C8x C    33.6449  -17.7100
            39  C8x C    33.6449  -16.3100
            40  C8y C    32.4324  -15.6100
            41  C1a C    32.4324  -19.8098
            42  S4a S    32.4324  -14.2102
            43  O1d O    31.0324  -14.2102
            44  O1d O    33.8324  -14.2102
            45  O1d O    32.4324  -12.8102
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   16  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   15  21 1
            24   20  22 1
            25   20  23 1 #Up
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  28 1
            32   26  29 1 #Down
            33   29  30 1
            34   29  31 1
            35    6  32 1
            36    4  33 2
            37    2  34 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
            44   37  41 1
            45   40  42 1
            46   42  43 2
            47   42  44 2
            48   42  45 1

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