KEGG   DRUG: Azasetron
Entry
D07481                      Drug                                   
Name
Azasetron (INN)
Formula
C17H20ClN3O3
Exact mass
349.1193
Mol weight
349.81
Structure
Simcomp
Class
Gastrointestinal agent
 DG01489  5-HT3-receptor antagonist
 DG01762  Antiemetic
Remark
Chemical structure group: DG01521
Efficacy
Anti-emetic, Serotonin 5-HT3 receptor antagonist
Target
HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
  Pathway
hsa04726  Serotonergic synapse
Interaction
Structure map
map07211  Serotonin receptor agonists/antagonists
Brite
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01489  5-HT3-receptor antagonist
   DG01521  Azasetron
    D07481  Azasetron
  DG01762  Antiemetic
   DG01521  Azasetron
    D07481  Azasetron
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D07481  Azasetron (INN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01489  5-HT3-receptor antagonist
   DG01521  Azasetron
  DG01762  Antiemetic
   DG01521  Azasetron
Other DBs
CAS: 123040-69-7
PubChem: 51091806
LigandBox: D07481
NIKKAJI: J550.755C
LinkDB
KCF data

ATOM        24
            1   C1y C    21.7700  -18.9000
            2   N1b N    22.8200  -19.7400
            3   C5a C    24.0100  -19.7400
            4   C8y C    24.7100  -18.6200
            5   O5a O    24.7100  -20.9300
            6   C8y C    26.0400  -18.6200
            7   O2x O    26.7400  -19.9500
            8   C1x C    28.1400  -19.9500
            9   C5x C    28.8400  -18.6200
            10  N1y N    28.1400  -17.4300
            11  C8y C    26.7400  -17.4300
            12  C1x C    21.0700  -19.9500
            13  N1y N    19.6000  -19.0400
            14  C1x C    19.6000  -17.7800
            15  C1x C    18.0600  -19.8800
            16  C1y C    20.3700  -17.9900
            17  C1x C    20.3700  -17.0100
            18  C1x C    18.7600  -18.6900
            19  C8x C    26.0400  -16.1700
            20  C8y C    24.7100  -16.1700
            21  C8x C    23.9400  -17.3600
            22  X   Cl   23.9400  -14.9100
            23  O5x O    30.3100  -18.6200
            24  C1a C    28.8400  -16.2400
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 2
            12   12  13 1
            13   12   1 1
            14   13  14 1
            15   13  15 1
            16    1  16 1
            17   14  17 1
            18   15  18 1
            19   16  17 1
            20   16  18 1
            21   11  19 1
            22   19  20 2
            23   20  21 1
            24    4  21 2
            25   20  22 1
            26    9  23 2
            27   10  24 1

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KEGG   DRUG: Azasetron hydrochloride
Entry
D01613                      Drug                                   
Name
Azasetron hydrochloride (JAN);
Serotone (TN)
Formula
C17H20ClN3O3. HCl
Exact mass
385.0960
Mol weight
386.27
Structure
Simcomp
Class
Gastrointestinal agent
 DG01489  5-HT3-receptor antagonist
 DG01762  Antiemetic
Remark
Chemical structure group: DG01521
Efficacy
Anti-emetic, Serotonin 5-HT3 receptor antagonist
Target
HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
  Pathway
hsa04726  Serotonergic synapse
Interaction
Structure map
map07211  Serotonin receptor agonists/antagonists
Brite
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01489  5-HT3-receptor antagonist
   DG01521  Azasetron
    D01613  Azasetron hydrochloride
  DG01762  Antiemetic
   DG01521  Azasetron
    D01613  Azasetron hydrochloride
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D01613  Azasetron hydrochloride (JAN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01489  5-HT3-receptor antagonist
   DG01521  Azasetron
  DG01762  Antiemetic
   DG01521  Azasetron
Other DBs
CAS: 123040-16-4
PubChem: 7848676
ChEBI: 31246
LigandBox: D01613
NIKKAJI: J392.758J
LinkDB
KCF data

ATOM        25
            1   X   Cl   28.4703  -20.1965
            2   C1y C    20.3053  -18.2374
            3   N1b N    21.3698  -19.0891
            4   C5a C    22.5763  -19.0891
            5   C8y C    23.2151  -18.0245
            6   O5a O    23.2151  -20.2956
            7   C8y C    24.5635  -18.0245
            8   O2x O    25.2732  -19.3020
            9   C1x C    26.6926  -19.3020
            10  C5x C    27.4023  -18.0245
            11  N1y N    26.6926  -16.8180
            12  C8y C    25.2732  -16.8180
            13  C1x C    19.5956  -19.3020
            14  N1y N    18.1052  -18.3794
            15  C1x C    18.1052  -17.1729
            16  C1x C    16.6148  -19.2310
            17  C1y C    18.8859  -17.3858
            18  C1x C    18.8859  -16.3922
            19  C1x C    17.3245  -18.0955
            20  C8x C    24.5635  -15.5406
            21  C8y C    23.2151  -15.5406
            22  C8x C    22.5054  -16.7471
            23  X   Cl   22.5054  -14.2631
            24  O5x O    28.8217  -18.0245
            25  C1a C    27.3898  -15.5992
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     4   6 2
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    7  12 2
            12   13  14 1
            13   13   2 1
            14   14  15 1
            15   14  16 1
            16    2  17 1
            17   15  18 1
            18   16  19 1
            19   17  18 1
            20   17  19 1
            21   12  20 1
            22   20  21 2
            23   21  22 1
            24    5  22 2
            25   21  23 1
            26   10  24 2
            27   11  25 1

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