KEGG   DRUG: Setileuton
Entry
D09667                      Drug                                   

Name
Setileuton (USAN/INN)
Formula
C22H17F4N3O4
Exact mass
463.1155
Mol weight
463.3817
Structure
Efficacy
Antiasthmatic, Arachidonate 5-lipoxygenase inhibitor
Comment
Treatment of asthma
Target
ALOX5 [HSA:240] [KO:K00461]
  Pathway
hsa00590  Arachidonic acid metabolism
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dioxygenases
    ALOX5
     D09667  Setileuton (USAN/INN)
Other DBs
CAS: 910656-27-8
PubChem: 124490407
ChEMBL: CHEMBL2105653
LigandBox: D09667
LinkDB
KCF data

ATOM        33
            1   C8y C    18.9973  -26.2366
            2   C8x C    18.9973  -27.6396
            3   C8y C    20.1899  -28.3412
            4   O7x O    21.4527  -27.6396
            5   C8y C    21.4527  -26.2366
            6   C8y C    20.1899  -25.5350
            7   C8x C    22.6453  -25.5350
            8   C8y C    22.6453  -24.1319
            9   C8x C    21.4527  -23.4304
            10  C8x C    20.1899  -24.1319
            11  C1b C    23.8379  -23.4304
            12  N1b N    25.0305  -24.1319
            13  C8y C    26.2231  -23.4304
            14  N5x N    28.0472  -22.0975
            15  N5x N    26.6441  -22.0975
            16  O2x O    27.3456  -24.2722
            17  C8y C    28.4681  -23.4304
            18  C1d C    29.6607  -24.1319
            19  C1d C    30.8533  -23.4304
            20  O6a O    20.1899  -29.7443
            21  C8y C    17.8047  -25.5350
            22  C8x C    17.8047  -24.1319
            23  C8x C    16.5419  -23.4304
            24  C8y C    15.3493  -24.1319
            25  C8x C    15.3493  -25.5350
            26  C8x C    16.5419  -26.2366
            27  X   F    14.1566  -23.4304
            28  C1b C    28.9592  -25.3246
            29  X   F    32.0459  -24.1319
            30  O1a O    30.3622  -25.3470
            31  C1a C    29.6508  -26.5453
            32  X   F    30.8536  -22.0501
            33  X   F    32.0657  -22.7304
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   14  15 1
            16   15  13 2
            17   13  16 1
            18   16  17 1
            19   14  17 2
            20   17  18 1
            21   18  19 1
            22    3  20 2
            23    1  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   21  26 2
            30   24  27 1
            31   18  28 1 #Down
            32   19  29 1
            33   18  30 1 #Up
            34   28  31 1
            35   19  32 1
            36   19  33 1

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