KEGG   DRUG: NelotanserinHelp
Entry
D09645                      Drug                                   

Name
Nelotanserin (USAN/INN)
Formula
C18H15BrF2N4O2
Exact mass
436.0346
Mol weight
437.2381
Structure
Mol fileKCF fileDB searchJmolKegDraw
Efficacy
Hypnotic
Comment
Treatment of insomnia
Target
HTR2A [HSA:3356] [KO:K04157]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    5-HT2A-receptor
     Nelotanserin
      D09645  Nelotanserin (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 839713-36-9
PubChem: 124490385
ChEMBL: CHEMBL598172
LigandBox: D09645
KCF data Show

ATOM        27
            1   C8y C    15.8200  -24.5000
            2   C8y C    15.8200  -23.1000
            3   C8x C    14.6076  -22.4000
            4   C8x C    13.3951  -23.1000
            5   C8y C    13.3951  -24.5000
            6   C8x C    14.6076  -25.2000
            7   N1b N    17.0324  -22.4000
            8   C5a C    18.2279  -23.0904
            9   N1b N    19.4153  -22.4049
            10  O5a O    18.2280  -24.4997
            11  C8y C    20.6065  -23.0929
            12  C8x C    20.6065  -24.4998
            13  C8x C    21.8189  -25.1998
            14  C8y C    23.0313  -24.4998
            15  C8y C    23.0314  -23.0930
            16  C8x C    21.8190  -22.3929
            17  C8y C    24.2398  -22.3954
            18  C8y C    25.5038  -22.9584
            19  C8x C    26.4299  -21.9302
            20  N5x N    25.7382  -20.7318
            21  N4y N    24.3846  -21.0193
            22  C1a C    23.3212  -20.0614
            23  X   Br   25.7939  -24.3244
            24  O2a O    24.2428  -25.1994
            25  C1a C    24.2428  -26.5994
            26  X   F    17.0324  -25.2000
            27  X   F    12.1640  -25.2110
BOND        29
            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     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   17  21 1
            24   21  22 1
            25   18  23 1
            26   14  24 1
            27   24  25 1
            28    1  26 1
            29    5  27 1

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