KEGG   DRUG: BradaniclineHelp
Entry
D10613                      Drug                                   

Name
Bradanicline (USAN/INN)
Formula
C22H23N3O2
Exact mass
361.179
Mol weight
361.4369
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01849
Efficacy
Dementia therapeutic agent, Nicotinic acetylcholine receptor agonist
Comment
Cognitive and memory enhancement
Target
CHRNA7 [HSA:1139] [KO:K04809]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
hsa05033  Nicotine addiction
Brite
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Acetylcholine (nicotinic)
    CHRNA7
     D10613  Bradanicline (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 639489-84-2
PubChem: 254741574
ChEMBL: CHEMBL1258006
LinkDB All DBs
KCF data Show

ATOM        27
            1   C8y C    15.1159  -18.6257
            2   C8y C    15.8031  -19.8627
            3   C8x C    13.6727  -18.6257
            4   C8x C    12.9855  -19.8627
            5   C8x C    13.6727  -21.0996
            6   C8x C    15.1159  -21.0996
            7   C8x C    17.1775  -19.5878
            8   C8y C    17.3836  -18.1447
            9   O2x O    16.0780  -17.5262
            10  C5a C    18.5519  -17.3888
            11  O5a O    18.5519  -16.0144
            12  N1b N    19.7888  -18.1447
            13  C1x C    22.5365  -15.7395
            14  C1y C    21.6444  -16.3580
            15  C1y C    20.9571  -17.4575
            16  N1y N    23.1601  -16.0844
            17  C1x C    24.1870  -16.7016
            18  C1y C    22.5365  -16.9777
            19  C1x C    23.7034  -17.5936
            20  C1x C    23.1601  -14.4338
            21  C1b C    20.4541  -15.4646
            22  C8y C    20.4541  -14.0902
            23  C8x C    21.6608  -13.3934
            24  N5x N    21.6607  -12.0190
            25  C8x C    20.4702  -11.3319
            26  C8x C    19.2635  -12.0287
            27  C8x C    19.2637  -13.4031
BOND        31
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 1
            11    8  10 1
            12   10  11 2
            13   10  12 1
            14   14  15 1
            15   14  16 1
            16   16  17 1
            17   15  18 1
            18   17  19 1
            19   18  19 1
            20   13  18 1
            21   16  20 1
            22   20  13 1
            23   15  12 1 #Up
            24   14  21 1 #Down
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   22  27 1

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