KEGG   DRUG: Molibresib besylate
Entry
D11347                      Drug                                   
Name
Molibresib besylate (USAN)
Formula
C22H22ClN5O2. C6H6O3S
Exact mass
581.15
Mol weight
582.0704
Structure
Remark
Chemical structure group: DG02993
Efficacy
Antineoplastic
Target
BRD4 [HSA:23476] [KO:K11722]
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   Other
    BRD4
     D11347  Molibresib besylate (USAN)
Other DBs
CAS: 1895049-20-3
PubChem: 384585325
KCF data

ATOM        40
            1   C2y C    17.1797  -16.4785
            2   C8y C    16.3383  -15.3566
            3   C8y C    16.6889  -14.0242
            4   N4y N    17.9510  -13.3230
            5   N2x N    18.5821  -16.4785
            6   C8y C    19.1431  -14.0242
            7   C1y C    19.4236  -15.4267
            8   C8y C    16.4785  -17.7407
            9   C8x C    17.1797  -18.9327
            10  C8x C    15.0761  -17.7407
            11  C8x C    14.3749  -18.9327
            12  C8y C    15.0761  -20.1949
            13  C8x C    16.4785  -20.1949
            14  N5x N    20.1248  -13.0426
            15  N5x N    19.5638  -11.7804
            16  C8y C    18.1614  -11.9907
            17  C1a C    17.1797  -11.0090
            18  X   Cl   14.3749  -21.3870
            19  C1b C    20.8260  -15.7773
            20  C5a C    22.0181  -15.0761
            21  N1b N    23.2101  -15.7773
            22  O5a O    22.0181  -13.6736
            23  C8x C    15.7072  -13.0426
            24  C8x C    14.3749  -13.3932
            25  C8y C    14.0242  -14.7255
            26  C8x C    15.0059  -15.7072
            27  O2a O    12.6218  -15.1462
            28  C1a C    11.6401  -14.1645
            29  C1b C    24.4723  -15.0761
            30  C1a C    25.6644  -15.7773
            31  C8x C    24.2200  -21.3500
            32  C8x C    24.2200  -22.7500
            33  C8x C    25.4324  -23.4500
            34  C8x C    26.6449  -22.7500
            35  C8x C    26.6449  -21.3500
            36  C8y C    25.4324  -20.6500
            37  S4a S    25.4324  -19.2502
            38  O1d O    24.0324  -19.2502
            39  O1d O    26.8324  -19.2502
            40  O1d O    25.4324  -17.8502
BOND        43
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15    6  14 2
            16   14  15 1
            17   15  16 2
            18    4  16 1
            19   16  17 1
            20   12  18 1
            21    7  19 1 #Down
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25    3  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29    2  26 1
            30   25  27 1
            31   27  28 1
            32   21  29 1
            33   29  30 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   31  36 1
            40   36  37 1
            41   37  38 2
            42   37  39 2
            43   37  40 1

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