KEGG   DRUG: PreladenantHelp
Entry
D09717                      Drug                                   

Name
Preladenant (USAN/INN)
Formula
C25H29N9O3
Exact mass
503.2393
Mol weight
503.5563
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Neuropsychiatric agent
 DG01967  Antiparkinson agent
Activity
Antiparkinsonian, Adenosine A2A receptor antagonist
Comment
Treatment of Parkinson's disease
Target
ADORA2A [HSA:135] [KO:K04266]
  Pathway
Calcium signaling pathway
Neuroactive ligand-receptor interaction
Interaction
Drug 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: 
ChEMBL: 
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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