KEGG   DRUG: Darbufelone mesylate
Entry
D03652                      Drug                                   

Name
Darbufelone mesylate (USAN)
Formula
C18H24N2O2S. CH4SO3
Exact mass
428.144
Mol weight
428.566
Structure
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
Efficacy
Anti-inflammatory, Arachidonate 5-lipoxygenase inhibitor, COX-2 inhibitor
Target
ALOX5 [HSA:240] [KO:K00461]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dioxygenases
    ALOX5
     D03652  Darbufelone mesylate (USAN)
   Prostaglandin synthase
    PTGS2 (COX2)
     D03652  Darbufelone mesylate (USAN)
Other DBs
CAS: 139340-56-0
PubChem: 17397750
ChEMBL: CHEMBL109745
LigandBox: D03652
LinkDB
KCF data

ATOM        28
            1   C8y C    24.1743  -18.4259
            2   C8x C    24.1743  -19.8440
            3   C8y C    25.4026  -20.5531
            4   C8x C    26.6306  -19.8440
            5   C8y C    26.6306  -18.4259
            6   C8y C    25.4026  -17.7168
            7   C1d C    22.9463  -17.7168
            8   C1d C    27.8602  -17.7160
            9   C1a C    29.0898  -18.4259
            10  C1a C    27.8602  -16.2987
            11  C1a C    21.7174  -18.4263
            12  C1a C    22.9463  -16.2987
            13  C2b C    25.4026  -21.9712
            14  O1a O    25.4026  -16.4405
            15  C1a C    29.0907  -17.0077
            16  C1a C    21.7163  -17.0077
            17  C2y C    26.6128  -22.6698
            18  C5x C    26.5668  -24.0518
            19  N1x N    27.8647  -24.5234
            20  C2y C    28.7143  -23.4346
            21  S2x S    27.9413  -22.2902
            22  O5x O    25.3885  -24.8478
            23  N2a N    30.1166  -23.4826
            24  O1d O    34.2687  -19.4722
            25  S4a S    34.2687  -20.8517
            26  C1a C    32.8894  -20.8517
            27  O1d O    35.6483  -20.8517
            28  O1d O    34.2687  -22.2312
BOND        28
            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     5   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 1
            13    3  13 1
            14    6  14 1
            15    8  15 1
            16    7  16 1
            17   13  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   18  22 2
            24   20  23 2
            25   24  25 2
            26   25  26 1
            27   25  27 1
            28   25  28 2

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