KEGG   DRUG: Selumetinib sulfate
Entry
D10024                      Drug                                   
Name
Selumetinib sulfate (JAN/USAN);
Koselugo (TN)
Product
Formula
C17H15BrClFN4O3. H2SO4
Exact mass
553.9674
Mol weight
555.7599
Structure
Simcomp
Class
Antineoplastic
 DG03137  MEK inhibitor
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
 DG01642  CYP2C9 substrate
 DG01639  CYP2C19 substrate
 DG02855  CYP2E1 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02925  CYP3A5 substrate
 DG02924  UGT substrate
  DG03183  UGT1A1 substrate
  DG03184  UGT1A3 substrate
Remark
Therapeutic category: 4291
ATC code: L01EE04
Chemical structure group: DG01414
Product (DG01414): D10024<JP/US>
Efficacy
Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
  Disease
Neurofibromatosis type 1 [DS:H01437]
Target
MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
  Pathway
hsa04010  MAPK signaling pathway
hsa04014  Ras signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576], UGT1A1 [HSA:54658], UGT1A3 [HSA:54659]; CYP2C19 [HSA:1557], CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP2E1 [HSA:1571], CYP3A5 [HSA:1577]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EE Mitogen-activated protein kinase (MEK) inhibitors
     L01EE04 Selumetinib
      D10024  Selumetinib sulfate (JAN/USAN) <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Selumetinib
    D10024  Selumetinib sulfate (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D10024  Selumetinib sulfate (JAN/USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG03137  MEK inhibitor
   DG01414  Selumetinib
    D10024  Selumetinib sulfate
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG01414  Selumetinib
    D10024  Selumetinib sulfate
  DG01642  CYP2C9 substrate
   DG01414  Selumetinib
    D10024  Selumetinib sulfate
  DG01639  CYP2C19 substrate
   DG01414  Selumetinib
    D10024  Selumetinib sulfate
  DG02855  CYP2E1 substrate
   DG01414  Selumetinib
    D10024  Selumetinib sulfate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01414  Selumetinib
     D10024  Selumetinib sulfate
  DG02925  CYP3A5 substrate
   DG01414  Selumetinib
    D10024  Selumetinib sulfate
  DG02924  UGT substrate
   DG03183  UGT1A1 substrate
    DG01414  Selumetinib
     D10024  Selumetinib sulfate
   DG03184  UGT1A3 substrate
    DG01414  Selumetinib
     D10024  Selumetinib sulfate
Drug classes [BR:br08332]
 Antineoplastic
  DG03137  MEK inhibitor
   D10024  Selumetinib sulfate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   STE group
    MAP2K1 (MEK1)
     D10024  Selumetinib sulfate (JAN/USAN) <JP/US>
    MAP2K2 (MEK2)
     D10024  Selumetinib sulfate (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10024
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10024
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10024
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10024
Drug groups [BR:br08330]
 Antineoplastic
  DG03137  MEK inhibitor
   DG01414  Selumetinib
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG01414  Selumetinib
  DG01642  CYP2C9 substrate
   DG01414  Selumetinib
  DG01639  CYP2C19 substrate
   DG01414  Selumetinib
  DG02855  CYP2E1 substrate
   DG01414  Selumetinib
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01414  Selumetinib
  DG02925  CYP3A5 substrate
   DG01414  Selumetinib
  DG02924  UGT substrate
   DG03183  UGT1A1 substrate
    DG01414  Selumetinib
   DG03184  UGT1A3 substrate
    DG01414  Selumetinib
Other DBs
CAS: 943332-08-9
PubChem: 135626745
LigandBox: D10024
LinkDB
KCF data

ATOM        32
            1   C8y C    28.8400  -21.4900
            2   C8y C    28.8400  -22.8900
            3   C8x C    27.6500  -23.5900
            4   C8y C    26.3900  -22.8900
            5   C8y C    26.3900  -21.4900
            6   C8y C    27.6500  -20.7900
            7   N5x N    30.1700  -21.0700
            8   C8x C    31.0100  -22.1900
            9   N4y N    30.1700  -23.3800
            10  X   F    27.6500  -19.3900
            11  N1b N    25.2000  -20.7900
            12  C5a C    25.2000  -23.6600
            13  N1b N    23.9400  -22.9600
            14  O5a O    25.2000  -25.0600
            15  O2a O    22.8200  -23.5900
            16  C1b C    21.5600  -22.9600
            17  C8y C    25.2000  -19.3900
            18  C8y C    24.0100  -18.6900
            19  C8x C    24.0100  -17.2900
            20  C8y C    25.2000  -16.5900
            21  C8x C    26.3900  -17.2900
            22  C8x C    26.3900  -18.6900
            23  X   Br   25.2000  -15.1900
            24  X   Cl   22.7500  -19.3900
            25  C1a C    30.5900  -24.7100
            26  C1b C    20.3700  -23.5900
            27  O1a O    19.1800  -22.9600
            28  S4a S    33.3900  -18.0600
            29  O1d O    33.3900  -16.6600
            30  O1d O    33.3900  -19.4600
            31  O1d O    34.7900  -18.0600
            32  O1d O    31.9900  -18.0600
BOND        33
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12    5  11 1
            13    4  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   11  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   18  24 1
            27    9  25 1
            28   16  26 1
            29   26  27 1
            30   28  29 2
            31   28  30 2
            32   28  31 1
            33   28  32 1

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