KEGG   DRUG: Emavusertib mesylate
Entry
D12532                      Drug                                   
Name
Emavusertib mesylate (USAN)
Formula
C24H25N7O5. CH4SO3
Exact mass
587.1798
Mol weight
587.61
Structure
Remark
Chemical structure group: DG03236
Efficacy
Antineoplastic, Serine/threonine kinase inhibitor
Comment
Treatment of hematologic malignancies
Target
IRAK4 [HSA:51135] [KO:K04733]
  Pathway
hsa04010  MAPK signaling pathway
hsa04064  NF-kappa B signaling pathway
hsa04620  Toll-like receptor signaling pathway
hsa04621  NOD-like receptor signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   TKL group
    IRAK4
     D12532  Emavusertib mesylate (USAN)
Other DBs
CAS: 2376399-40-3
PubChem: 497620945
LinkDB
KCF data

ATOM        41
            1   C8x C    20.8035  -15.5501
            2   C8y C    20.8035  -16.9510
            3   C8y C    21.9943  -17.6514
            4   N5x N    23.1850  -16.9510
            5   C8y C    23.1850  -15.5501
            6   C8y C    21.9943  -14.7796
            7   N5x N    24.2357  -14.5694
            8   C8y C    23.6754  -13.3086
            9   O2x O    22.2744  -13.4487
            10  N1y N    24.3758  -12.0478
            11  C1x C    25.7767  -12.0478
            12  C1x C    26.4772  -10.8570
            13  O2x O    25.7767   -9.6663
            14  C1x C    24.3758   -9.6663
            15  C1x C    23.6754  -10.8570
            16  N1y N    21.9943  -19.0524
            17  C1x C    20.8735  -19.8929
            18  C1x C    21.2938  -21.2238
            19  C1y C    22.6947  -21.2238
            20  C1x C    23.1150  -19.8929
            21  N1b N    19.5427  -17.6514
            22  C5a C    18.3519  -16.9510
            23  C8y C    17.1611  -17.6514
            24  O5a O    18.3519  -15.5501
            25  N5x N    15.8303  -17.2312
            26  C8y C    15.0598  -18.3519
            27  O2x O    15.9003  -19.4726
            28  C8x C    17.2312  -18.9823
            29  C8y C    13.6589  -18.4219
            30  C8x C    12.9584  -17.1611
            31  C8y C    11.5575  -17.2312
            32  N5x N    10.8570  -18.4219
            33  C8x C    11.5575  -19.6828
            34  C8x C    13.0284  -19.6127
            35  C1a C    10.8570  -15.9704
            36  O1a O    23.5353  -22.3445
            37  S4a S    13.4400  -11.0600
            38  O1d O    13.4400   -9.6600
            39  O1d O    13.4400  -12.4600
            40  C1a C    12.0400  -11.0600
            41  O1d O    14.8400  -11.0600
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    6   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24    2  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 1
            32   23  28 2
            33   26  29 1
            34   29  30 2
            35   30  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   29  34 1
            40   31  35 1
            41   19  36 1 #Down
            42   37  38 2
            43   37  39 2
            44   37  40 1
            45   37  41 1

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