KEGG   DRUG: AlmorexantHelp
Entry
D09964                      Drug                                   

Name
Almorexant (INN)
Formula
C29H31F3N2O3
Exact mass
512.2287
Mol weight
512.5633
Structure
Mol fileKCF fileDB search
Efficacy
Hypnotic, Orexin receptor antagonist
Target
HCRTR [HSA:3061 3062] [KO:K04238 K04239]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Orexin
    HCRTR
     D09964  Almorexant (INN)
BRITE hierarchy
Other DBs
CAS: 871224-64-5
PubChem: 124490633
ChEMBL: CHEMBL455136
LigandBox: D09964
LinkDB All DBs
KCF data Show

ATOM        37
            1   C8y C    20.0200  -25.7600
            2   C8y C    20.0200  -27.1600
            3   C1x C    21.2324  -27.8600
            4   C1x C    22.4449  -27.1600
            5   N1y N    22.4449  -25.7600
            6   C1y C    21.2324  -25.0600
            7   C8x C    18.8076  -25.0600
            8   C8y C    17.5951  -25.7600
            9   C8y C    17.5951  -27.1600
            10  C8x C    18.8076  -27.8600
            11  O2a O    16.3640  -25.0490
            12  C1a C    15.1588  -25.7447
            13  O2a O    16.3640  -27.8710
            14  C1a C    15.1588  -27.1753
            15  C1b C    21.2324  -23.6602
            16  C1c C    23.6760  -25.0490
            17  C5a C    24.8812  -25.7447
            18  N1b N    26.0635  -25.0619
            19  O5a O    24.8816  -27.1596
            20  C1a C    27.2575  -25.7512
            21  C8y C    23.6757  -23.6601
            22  C8x C    24.8762  -22.9666
            23  C8x C    24.8759  -21.5666
            24  C8x C    23.6633  -20.8669
            25  C8x C    22.4628  -21.5604
            26  C8x C    22.4631  -22.9604
            27  C1b C    20.0032  -22.9503
            28  C8y C    20.0034  -21.5601
            29  C8x C    21.2284  -20.8530
            30  C8x C    21.2285  -19.4530
            31  C8y C    20.0161  -18.7529
            32  C8x C    18.7912  -19.4600
            33  C8x C    18.7910  -20.8600
            34  C1d C    20.0163  -17.3600
            35  X   F    20.0163  -15.9600
            36  X   F    21.4163  -17.3600
            37  X   F    18.6163  -17.3600
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16    6  15 1 #Down
            17    5  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   16  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   15  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1

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