KEGG   DRUG: Sofinicline benzenesulfonateHelp
Entry
D09383                      Drug                                   

Name
Sofinicline benzenesulfonate (USAN)
Formula
C10H11Cl2N3. C6H6O3S
Exact mass
401.0368
Mol weight
402.2955
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Other
 DG01570  Nicotinic cholinergic receptor agonist
Remark
Chemical group: 
Activity
Diabetic neuropathic pain, attention deficit/hyperactivity disorder (ADHD), dementia of Alzheimer's type (AD)
Target
CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
  Pathway
Neuroactive ligand-receptor interaction
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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