KEGG   DRUG: D06659Help
Entry
D06659                      Drug                                   

Name
Tipelukast (USAN)
Formula
C29H38O7S
Exact mass
530.2338
Mol weight
530.6728
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of asthma and interstitial cystitis
Target
cysteinyl leukotriene receptor 1 (CYSLTR1) antagonist [HSA:10800] [KO:K04322]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Cysteinyl leukotriene
    cysteinyl leukotriene receptor 1
     Tipelukast
      D06659  Tipelukast (USAN)
BRITE hierarchy
Other DBs
CAS: 
125961-82-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        37
            1   C8x C    23.1490  -16.7096
            2   C8y C    23.1490  -18.1082
            3   C8y C    24.3602  -18.8075
            4   C8y C    25.5714  -18.1082
            5   C8y C    25.5714  -16.7096
            6   C8x C    24.3602  -16.0104
            7   C1a C    20.7266  -18.1082
            8   C5a C    21.9379  -18.8075
            9   O5a O    21.9379  -20.2060
            10  O2a O    26.8076  -16.0104
            11  C1b C    28.0188  -16.7096
            12  C1b C    29.2300  -16.0104
            13  C1b C    30.4411  -16.7096
            14  S2a S    31.6524  -16.0104
            15  C8y C    32.8636  -16.7096
            16  O2a O    24.3602  -20.2066
            17  C1b C    26.8144  -18.8155
            18  C1b C    28.0261  -18.1159
            19  C1a C    29.2378  -18.8155
            20  C1b C    25.5825  -20.9123
            21  C1b C    25.5830  -22.3296
            22  C1b C    26.7708  -23.0152
            23  C6a C    27.9536  -22.3321
            24  O6a O    29.1474  -23.0213
            25  O6a O    27.9535  -20.9302
            26  C8y C    32.8641  -18.1296
            27  C8y C    34.0767  -18.8292
            28  C8y C    35.2889  -18.1288
            29  C8x C    35.2885  -16.7088
            30  C8x C    34.0758  -16.0092
            31  C5a C    36.4954  -18.8248
            32  C1a C    37.6862  -18.1366
            33  O5a O    36.4960  -20.2298
            34  O1a O    34.0772  -20.2299
            35  C1b C    31.6264  -18.8451
            36  C1b C    31.6264  -20.2451
            37  C1a C    30.4307  -20.9354
BOND        38
            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     7   8 1
            8     2   8 1
            9     8   9 2
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    3  16 1
            17    4  17 1
            18   17  18 1
            19   18  19 1
            20   16  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 2
            26   15  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   15  30 1
            32   28  31 1
            33   31  32 1
            34   31  33 2
            35   27  34 1
            36   26  35 1
            37   35  36 1
            38   36  37 1

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