KEGG   DRUG: D09383Help
Entry
D09383                      Drug                                   

Name
Sofinicline benzenesulfonate (USAN)
Formula
C10H11Cl2N3. C6H6O3S
Exact mass
401.0368
Mol weight
402.2955
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Diabetic neuropathic pain, attention deficit/hyperactivity disorder (ADHD), dementia of Alzheimer's type (AD)
Remark
Drug group: 
Target
nicotinic cholinergic receptor alpha4beta2 agonist [HSA:1137 1141] [KO:K04806 K04813]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse  
 
Brite
Target-based classification of drugs [BR:br08310]
 Ion channels
  Cys-loop superfamily
   Acetylcholine (nicotinic)
    alpha4beta2 nicotinic receptor
     Sofinicline
      D09383  Sofinicline benzenesulfonate (USAN)
BRITE hierarchy
Other DBs
CAS: 
876170-44-4
PubChem: 
LigandBox: 
KCF data Show

ATOM        25
            1   C8x C    30.3964  -23.3969
            2   C8x C    30.3964  -24.7937
            3   C8x C    31.6061  -25.4921
            4   C8x C    32.8158  -24.7937
            5   C8x C    32.8158  -23.3969
            6   C8y C    31.6061  -22.6985
            7   S4a S    31.6061  -21.3019
            8   O1d O    30.2093  -21.3019
            9   O1d O    33.0029  -21.3019
            10  O1d O    31.6061  -19.9051
            11  C1y C    20.7200  -22.8900
            12  C1y C    21.1400  -24.2200
            13  C1x C    22.5400  -24.2200
            14  N1y N    22.9600  -22.8900
            15  C1x C    21.8400  -22.0500
            16  C1x C    19.3900  -23.3100
            17  N1x N    19.8100  -24.6400
            18  C8x C    24.1500  -20.7900
            19  C8y C    24.1500  -22.1900
            20  C8x C    25.3400  -22.8900
            21  C8y C    26.6000  -22.1900
            22  C8y C    26.6000  -20.7900
            23  N5x N    25.3400  -20.0900
            24  X   Cl   27.7900  -20.0900
            25  X   Cl   27.7900  -22.8900
BOND        27
            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     6   7 1
            8     7   8 2
            9     7   9 2
            10    7  10 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   11  15 1
            16   11  16 1
            17   16  17 1
            18   12  17 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   22  24 1
            26   21  25 1
            27   19  14 1

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