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
Remark
Drug group: 
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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