KEGG   DRUG: Selumetinib sulfateHelp
Entry
D10024                      Drug                                   

Name
Selumetinib sulfate (JAN/USAN);
Koselugo (TN)
Formula
C17H15BrClFN4O3. H2SO4
Exact mass
553.9674
Mol weight
555.7599
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01414
Efficacy
Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
  Disease
Neurofibromatosis type 1 [DS:H01437]
Target
MAP2K (MEK) [HSA:5604 5605] [KO:K04368 K04369]
  Pathway
hsa04010  MAPK signaling pathway
hsa04014  Ras signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699]; CYP2C19 [HSA:1557], CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP2E1 [HSA:1571], CYP3A5 [HSA:1577]
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   STE group
    MAP2K (MEK)
     D10024  Selumetinib sulfate (JAN/USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10024
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10024
BRITE hierarchy
Other DBs
CAS: 943332-08-9
PubChem: 135626745
ChEMBL: CHEMBL2105684
LigandBox: D10024
LinkDB All DBs
KCF data Show

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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