KEGG   DRUG: Tebufelone
Entry
D06017                      Drug                                   

Name
Tebufelone (USAN/INN)
Formula
C20H28O2
Exact mass
300.2089
Mol weight
300.4351
Structure
Simcomp
Efficacy
Analgesic, Anti-inflammatory
Target
PTGS1 (COX1) [HSA:5742] [KO:K00509]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
ALOX5 [HSA:240] [KO:K00461]
  Pathway
hsa00590  Arachidonic acid metabolism
hsa04668  TNF signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dioxygenases
    ALOX5
     D06017  Tebufelone (USAN/INN)
   Prostaglandin synthase
    PTGS1 (COX1)
     D06017  Tebufelone (USAN/INN)
    PTGS2 (COX2)
     D06017  Tebufelone (USAN/INN)
Other DBs
CAS: 112018-00-5
PubChem: 47207675
ChEMBL: CHEMBL13878
LigandBox: D06017
NIKKAJI: J324.823B
LinkDB
KCF data

ATOM        22
            1   C8y C    25.0241  -16.0432
            2   C8x C    25.0241  -17.4516
            3   C8y C    26.2439  -18.1558
            4   C8x C    27.4635  -17.4516
            5   C8y C    27.4635  -16.0432
            6   C8y C    26.2439  -15.3390
            7   C1d C    23.8045  -15.3390
            8   C1d C    28.6847  -15.3382
            9   C1a C    29.9058  -16.0432
            10  C1a C    28.6847  -13.9306
            11  C1a C    22.5840  -16.0436
            12  C1a C    23.8045  -13.9306
            13  C5a C    26.2439  -19.5642
            14  O1a O    26.2439  -14.0715
            15  C1a C    29.9067  -14.6348
            16  C1a C    22.5829  -14.6348
            17  O5a O    25.0509  -20.2526
            18  C1b C    27.4458  -20.2580
            19  C1b C    28.6659  -19.5538
            20  C1b C    29.8929  -20.2628
            21  C3b C    31.1175  -19.5568
            22  C3a C    32.3416  -20.2650
BOND        22
            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   13  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 3

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