KEGG   DRUG: D09717Help
Entry
D09717                      Drug                                   

Name
Preladenant (USAN/INN)
Formula
C25H29N9O3
Exact mass
503.2393
Mol weight
503.5563
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of Parkinson's disease
Target
adenosine A2a receptor antagonist [HSA:135] [KO:K04266]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    adenosine A2a receptor
     Preladenant
      D09717  Preladenant (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
377727-87-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        37
            1   C1x C    41.0900  -27.3000
            2   N1y N    41.0900  -28.7000
            3   C1x C    42.2800  -29.4000
            4   C1x C    43.5400  -28.7000
            5   N1y N    43.5400  -27.3000
            6   C1x C    42.2800  -26.6000
            7   C8y C    44.7300  -26.6000
            8   C8x C    45.9200  -27.3000
            9   C8x C    47.1800  -26.6000
            10  C8y C    47.1800  -25.2000
            11  C8x C    45.9900  -24.5000
            12  C8x C    44.7300  -25.2000
            13  O2a O    48.3700  -24.5000
            14  C1b C    49.5600  -25.2000
            15  C1b C    50.7500  -24.5000
            16  O2a O    51.9400  -25.2000
            17  C1a C    53.1300  -24.5000
            18  C1b C    39.9000  -29.4000
            19  C1b C    38.7100  -28.7000
            20  N4y N    37.5200  -29.4000
            21  C8y C    34.0200  -30.3100
            22  C8y C    35.4200  -30.3100
            23  C8y C    36.1200  -29.1200
            24  N5x N    35.4200  -27.8600
            25  C8y C    34.0200  -27.8600
            26  N4y N    33.3200  -29.1200
            27  C8x C    36.3300  -31.3600
            28  N5x N    37.6600  -30.8000
            29  N5x N    31.9200  -29.4000
            30  C8y C    31.7800  -30.8000
            31  N5x N    33.1100  -31.3600
            32  C8y C    30.5900  -31.5000
            33  O2x O    29.3300  -30.9400
            34  C8x C    28.3500  -31.9900
            35  C8x C    29.0500  -33.1800
            36  C8x C    30.4500  -32.9000
            37  N1a N    33.3100  -26.6534
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    2  18 1
            20   18  19 1
            21   19  20 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   21  26 1
            28   22  27 1
            29   27  28 2
            30   28  20 1
            31   23  20 1
            32   26  29 1
            33   29  30 2
            34   30  31 1
            35   21  31 2
            36   30  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   32  36 2
            42   25  37 1

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