KEGG   DRUG: Xanomeline
Entry
D06330                      Drug                                   
Name
Xanomeline (USAN)
Formula
C14H23N3OS
Exact mass
281.1562
Mol weight
281.4169
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01490  Muscarinic cholinergic receptor agonist
Remark
Same as: C11767
Chemical structure group: DG01300
Efficacy
Dementia therapeutic agent, Muscarinic acetylcholine receptor agonist
Comment
Alzheimer's disease treatment
Target
CHRM1 [HSA:1128] [KO:K04129]
CHRM4 [HSA:1132] [KO:K04132]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
Interaction
Structure map
map07220  Cholinergic and anticholinergic drugs
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01490  Muscarinic cholinergic receptor agonist
   DG01300  Xanomeline
    D06330  Xanomeline
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM1
     D06330  Xanomeline (USAN)
    CHRM4
     D06330  Xanomeline (USAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01490  Muscarinic cholinergic receptor agonist
   DG01300  Xanomeline
Other DBs
CAS: 131986-45-3
PubChem: 47207987
ChEBI: 10056
LigandBox: D06330
NIKKAJI: J489.337I
LinkDB
KCF data

ATOM        19
            1   N1y N    13.2218  -16.0130
            2   C1x C    13.2218  -17.4120
            3   C1x C    14.4333  -18.1115
            4   C2x C    15.6449  -17.4120
            5   C2y C    15.6449  -16.0130
            6   C1x C    14.4333  -15.3136
            7   C1a C    12.0102  -15.3136
            8   C8y C    16.8751  -15.3026
            9   C8y C    18.0123  -16.1056
            10  N5x N    19.1238  -15.2729
            11  S2x S    18.6753  -13.9585
            12  N5x N    17.2867  -13.9789
            13  O2a O    17.9612  -17.4810
            14  C1b C    19.1587  -18.2331
            15  C1b C    20.3945  -17.5795
            16  C1b C    21.5891  -18.3302
            17  C1b C    22.8504  -17.6636
            18  C1b C    24.0654  -18.4265
            19  C1a C    25.2866  -17.7812
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1

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KEGG   DRUG: Xanomeline tartrate
Entry
D06331                      Drug                                   
Name
Xanomeline tartrate (USAN)
Formula
C14H23N3OS. C4H6O6
Exact mass
431.1726
Mol weight
431.5038
Structure
Class
Neuropsychiatric agent
 DG01490  Muscarinic cholinergic receptor agonist
Remark
Chemical structure group: DG01300
Efficacy
Dementia therapeutic agent, Muscarinic acetylcholine receptor agonist
Comment
Alzheimer's disease treatment
Target
CHRM1 [HSA:1128] [KO:K04129]
CHRM4 [HSA:1132] [KO:K04132]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
Interaction
Structure map
map07220  Cholinergic and anticholinergic drugs
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01490  Muscarinic cholinergic receptor agonist
   DG01300  Xanomeline
    D06331  Xanomeline tartrate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM1
     D06331  Xanomeline tartrate (USAN)
    CHRM4
     D06331  Xanomeline tartrate (USAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01490  Muscarinic cholinergic receptor agonist
   DG01300  Xanomeline
Other DBs
CAS: 152854-19-8
PubChem: 47207988
LigandBox: D06331
LinkDB
KCF data

ATOM        29
            1   O6a O    19.6232  -16.3806
            2   C6a C    20.8357  -17.0806
            3   C1c C    22.0482  -16.3806
            4   C1c C    23.2606  -17.0806
            5   C6a C    24.4732  -16.3806
            6   O6a O    25.6856  -17.0806
            7   O6a O    20.8357  -18.4805
            8   O1a O    22.0482  -14.9805
            9   O1a O    23.2606  -18.4806
            10  O6a O    24.4732  -14.9808
            11  N1y N     5.0400  -16.7300
            12  C1x C     5.0400  -18.1300
            13  C1x C     6.2300  -18.8300
            14  C2x C     7.4200  -18.1300
            15  C2y C     7.4200  -16.7300
            16  C1x C     6.2300  -16.0300
            17  C1a C     3.8500  -16.0300
            18  C8y C     8.6800  -16.0300
            19  C8y C     9.8000  -16.8000
            20  N5x N    10.9200  -15.9600
            21  S2x S    10.5000  -14.7000
            22  N5x N     9.1000  -14.7000
            23  O2a O     9.8000  -18.2000
            24  C1b C    10.9900  -18.9000
            25  C1b C    12.1800  -18.2700
            26  C1b C    13.3700  -19.0400
            27  C1b C    14.6300  -18.3400
            28  C1b C    15.8900  -19.1100
            29  C1a C    17.0800  -18.4800
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     4   9 1 #Down
            9     5  10 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   11  16 1
            16   11  17 1
            17   15  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   18  22 2
            23   19  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1

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