KEGG   DRUG: Selumetinib
Entry
D09666                      Drug                                   
Name
Selumetinib (USAN/INN)
Formula
C17H15BrClFN4O3
Exact mass
456.0000
Mol weight
457.68
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
ATC code: L01EE04
Chemical structure group: DG01414
Product (DG01414): D10024<JP/US>
Efficacy
Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
Target
MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB 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
      D09666  Selumetinib (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG03137  MEK inhibitor
   DG01414  Selumetinib
    D09666  Selumetinib
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG01414  Selumetinib
    D09666  Selumetinib
  DG01642  CYP2C9 substrate
   DG01414  Selumetinib
    D09666  Selumetinib
  DG01639  CYP2C19 substrate
   DG01414  Selumetinib
    D09666  Selumetinib
  DG02855  CYP2E1 substrate
   DG01414  Selumetinib
    D09666  Selumetinib
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01414  Selumetinib
     D09666  Selumetinib
  DG02925  CYP3A5 substrate
   DG01414  Selumetinib
    D09666  Selumetinib
  DG02924  UGT substrate
   DG03183  UGT1A1 substrate
    DG01414  Selumetinib
     D09666  Selumetinib
   DG03184  UGT1A3 substrate
    DG01414  Selumetinib
     D09666  Selumetinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   STE group
    MAP2K1 (MEK1)
     D09666  Selumetinib (USAN/INN)
    MAP2K2 (MEK2)
     D09666  Selumetinib (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09666
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: 606143-52-6
PubChem: 124490406
ChEBI: 90227
PDB-CCD: 3EW[PDBj]
LigandBox: D09666
LinkDB
KCF data

ATOM        27
            1   C8y C    27.5800  -23.9400
            2   C8y C    27.5800  -25.3400
            3   C8x C    26.3900  -26.0400
            4   C8y C    25.1300  -25.3400
            5   C8y C    25.1300  -23.9400
            6   C8y C    26.3900  -23.2400
            7   N5x N    28.9100  -23.5200
            8   C8x C    29.7500  -24.6400
            9   N4y N    28.9100  -25.8300
            10  X   F    26.3900  -21.8400
            11  N1b N    23.9400  -23.2400
            12  C5a C    23.9400  -26.1100
            13  N1b N    22.6800  -25.4100
            14  O5a O    23.9400  -27.5100
            15  O2a O    21.5600  -26.0400
            16  C1b C    20.3000  -25.4100
            17  C8y C    23.9400  -21.8400
            18  C8y C    22.7500  -21.1400
            19  C8x C    22.7500  -19.7400
            20  C8y C    23.9400  -19.0400
            21  C8x C    25.1300  -19.7400
            22  C8x C    25.1300  -21.1400
            23  X   Br   23.9400  -17.6400
            24  X   Cl   21.4900  -21.8400
            25  C1a C    29.3300  -27.1600
            26  C1b C    19.1100  -26.0400
            27  O1a O    17.9200  -25.4100
BOND        29
            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

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