KEGG   DRUG: Tandospirone
Entry
D08561                      Drug                                   

Name
Tandospirone (INN)
Formula
C21H29N5O2
Exact mass
383.2321
Mol weight
383.4873
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01483  5-HT1A-receptor agonist
Remark
Chemical structure group: DG01306
Product (DG01306): D01992<JP>
Efficacy
Antianxiety, Tranquilizer, Serotonin 5-HT1A receptor agonist
Comment
Busupirone derivative
Target
HTR1A [HSA:3350] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Interaction
Structure map
map07030  Anxiolytics
map07211  Serotonin receptor agonists/antagonists
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1A
     D08561  Tandospirone (INN)
Other DBs
CAS: 87760-53-0
PubChem: 96025246
ChEBI: 145673
ChEMBL: CHEMBL274047 CHEMBL283968
LigandBox: D08561
LinkDB
KCF data

ATOM        28
            1   C1b C    23.9400  -16.8700
            2   C1b C    22.7500  -16.1700
            3   C1b C    21.5600  -16.8700
            4   C1b C    20.3700  -16.1700
            5   N1y N    19.1100  -16.8700
            6   C1x C    19.1100  -18.2700
            7   C1x C    17.9200  -18.9000
            8   N1y N    16.7300  -18.2700
            9   C1x C    16.7300  -16.8700
            10  C1x C    17.9200  -16.1700
            11  C8y C    15.5400  -18.9000
            12  N5x N    15.5400  -20.3000
            13  C8x C    14.3500  -21.0000
            14  C8x C    13.0900  -20.3000
            15  C8x C    13.0900  -18.9000
            16  N5x N    14.3500  -18.2700
            17  C1x C    29.8200  -15.3300
            18  C1x C    29.8900  -16.7300
            19  C1y C    28.6300  -17.5000
            20  C1y C    27.4400  -16.8000
            21  C1y C    27.4400  -15.4000
            22  C1y C    28.6300  -14.7000
            23  C5x C    26.1100  -17.2200
            24  N1y N    25.2700  -16.1000
            25  C5x C    26.1100  -14.9100
            26  O5x O    25.6900  -13.5800
            27  O5x O    25.7600  -18.4800
            28  C1x C    28.2100  -16.0300
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   23  24 1
            25   24  25 1
            26   21  25 1
            27   25  26 2
            28   23  27 2
            29   22  28 1 #Down
            30   19  28 1 #Down
            31   20  23 1
            32    1  24 1

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KEGG   DRUG: Tandospirone citrate
Entry
D01992                      Drug                                   

Name
Tandospirone citrate (JAN/USAN);
SM 3997;
Sediel (TN)
Formula
C21H29N5O2. C6H8O7
Exact mass
575.2591
Mol weight
575.6108
Structure
Class
Neuropsychiatric agent
 DG01483  5-HT1A-receptor agonist
Remark
Therapeutic category: 1129
Chemical structure group: DG01306
Product (DG01306): D01992<JP>
Efficacy
Antianxiety, Serotonin 5-HT1A receptor agonist
Comment
Busupirone derivative
Target
HTR1A [HSA:3350] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Interaction
Structure map
map07030  Anxiolytics
map07211  Serotonin receptor agonists/antagonists
Brite
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   112  Hypnotics and sedatives, anxiolytics
    1129  Others
     D01992  Tandospirone citrate (JAN/USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1A
     D01992  Tandospirone citrate (JAN/USAN) <JP>
Other DBs
CAS: 112457-95-1
PubChem: 7849054
ChEBI: 32182
ChEMBL: CHEMBL2103888
LigandBox: D01992
NIKKAJI: J354.314E
LinkDB
KCF data

ATOM        41
            1   C1d C    38.3679  -18.1597
            2   C1b C    37.1577  -18.8115
            3   C1b C    39.5782  -18.8115
            4   C6a C    39.0662  -16.9029
            5   O1a O    37.6697  -16.9029
            6   C6a C    35.9473  -18.1597
            7   C6a C    39.5782  -20.2079
            8   O6a O    38.3679  -15.6926
            9   O6a O    40.4627  -16.9029
            10  O6a O    34.7372  -18.8580
            11  O6a O    40.7886  -20.9062
            12  O6a O    38.3679  -20.9062
            13  O6a O    35.9973  -16.7712
            14  C1b C    29.5688  -15.5093
            15  C1b C    28.3586  -14.8113
            16  C1b C    27.1483  -15.5093
            17  C1b C    25.9381  -14.8113
            18  N1y N    24.7277  -15.5093
            19  C1x C    24.7277  -16.9059
            20  C1x C    23.5174  -17.6040
            21  N1y N    22.3072  -16.9059
            22  C1x C    22.3072  -15.5093
            23  C1x C    23.5174  -14.8113
            24  C8y C    21.1435  -17.6040
            25  N5x N    21.1435  -19.0005
            26  C8x C    19.9332  -19.6988
            27  C8x C    18.7229  -19.0005
            28  C8x C    18.7229  -17.6040
            29  N5x N    19.9332  -16.9059
            30  C1x C    35.4390  -14.0266
            31  C1x C    35.4550  -15.4236
            32  C1y C    34.2535  -16.1368
            33  C1y C    33.0359  -15.4530
            34  C1y C    33.0199  -14.0560
            35  C1y C    34.2215  -13.3427
            36  C5x C    31.7227  -15.8899
            37  N1y N    30.8599  -14.7647
            38  C5x C    31.6883  -13.5749
            39  O5x O    31.2921  -12.2845
            40  O5x O    31.3280  -17.1631
            41  C1x C    33.8444  -14.6792
BOND        44
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    1   2 1
            12    6  13 2
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   18  23 1
            23   21  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   30  35 1
            36   36  37 1
            37   37  38 1
            38   34  38 1
            39   38  39 2
            40   36  40 2
            41   35  41 1 #Down
            42   32  41 1 #Down
            43   33  36 1
            44   14  37 1

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