KEGG   DRUG: Flupentixol
Entry
D01044                      Drug                                   
Name
Flupentixol (INN);
Flupenthixol;
Depixol (TN)
Formula
C23H25F3N2OS
Exact mass
434.164
Mol weight
434.5176
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01478  Dopamine antagonist
Remark
ATC code: N05AF01
Chemical structure group: DG00893
Efficacy
Antipsychotic, Dopamine receptor antagonist
Comment
Thioxanthene derivative
Target
DRD1 [HSA:1812] [KO:K04144]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Structure map
map07028  Antipsychotics
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AF Thioxanthene derivatives
     N05AF01 Flupentixol
      D01044  Flupentixol (INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01478  Dopamine antagonist
   DG00893  Flupentixol
    D01044  Flupentixol
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D01044  Flupentixol (INN)
    DRD2
     D01044  Flupentixol (INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01478  Dopamine antagonist
   DG00893  Flupentixol
Other DBs
CAS: 2709-56-0
PubChem: 7848107
ChEBI: 5121
LigandBox: D01044
NIKKAJI: J9.515J
LinkDB
KCF data

ATOM        30
            1   C8x C    14.5600  -19.8100
            2   C8x C    14.5600  -21.2100
            3   C8x C    15.8200  -21.9100
            4   C8x C    15.8200  -19.1100
            5   C8y C    16.9400  -19.8100
            6   C8y C    16.9400  -21.2100
            7   S2x S    18.2000  -21.9100
            8   C8y C    18.2000  -19.1100
            9   C8y C    19.3900  -19.8100
            10  C8y C    19.3900  -21.2100
            11  C8x C    20.5800  -21.9100
            12  C8x C    21.8400  -21.2100
            13  C8y C    21.8400  -19.8100
            14  C8x C    20.5800  -19.1100
            15  C2b C    18.2000  -17.7100
            16  C1b C    19.4129  -17.0107
            17  C1b C    19.4129  -15.6107
            18  N1y N    20.6083  -14.9203
            19  C1x C    21.7951  -15.6054
            20  C1x C    23.0075  -14.9054
            21  N1y N    23.0074  -13.5054
            22  C1x C    21.8207  -12.8203
            23  C1x C    20.6083  -13.5203
            24  C1b C    24.2424  -12.8100
            25  C1b C    25.4549  -13.5100
            26  O1a O    26.6673  -12.8100
            27  C1d C    23.0466  -19.1000
            28  X   F    24.2591  -18.4000
            29  X   F    22.3466  -17.8876
            30  X   F    23.7466  -20.3125
BOND        33
            1     8   5 1
            2     1   2 1
            3     2   3 2
            4     3   6 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    5   4 1
            12    8  15 2
            13    4   1 2
            14    5   6 2
            15    6   7 1
            16    7  10 1
            17    9   8 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1

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KEGG   DRUG: Flupentixol dihydrochloride
Entry
D02236                      Drug                                   
Name
Flupentixol dihydrochloride (JAN)
Formula
C23H25F3N2OS. 2HCl
Exact mass
506.1173
Mol weight
507.4395
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01478  Dopamine antagonist
Remark
ATC code: N05AF01
Chemical structure group: DG00893
Efficacy
Antipsychotic, Dopamine receptor antagonist
Comment
Thioxanthene derivative
Target
DRD1 [HSA:1812] [KO:K04144]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Structure map
map07028  Antipsychotics
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AF Thioxanthene derivatives
     N05AF01 Flupentixol
      D02236  Flupentixol dihydrochloride (JAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01478  Dopamine antagonist
   DG00893  Flupentixol
    D02236  Flupentixol dihydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D02236  Flupentixol dihydrochloride (JAN)
    DRD2
     D02236  Flupentixol dihydrochloride (JAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01478  Dopamine antagonist
   DG00893  Flupentixol
Other DBs
CAS: 2413-38-9
PubChem: 7849295
LigandBox: D02236
NIKKAJI: J245.552H
LinkDB
KCF data

ATOM        32
            1   X   Cl   28.0631  -17.6178
            2   C8y C    14.0000  -17.9900
            3   C8y C    14.0000  -19.3900
            4   S2x S    15.2124  -20.0900
            5   C8y C    16.4249  -19.3900
            6   C8y C    16.4249  -17.9900
            7   C8y C    15.2124  -17.2900
            8   C8x C    17.6373  -20.0900
            9   C8x C    18.8498  -19.3900
            10  C8y C    18.8498  -17.9900
            11  C8x C    17.6373  -17.2900
            12  C8x C    12.7876  -17.2900
            13  C8x C    11.5751  -17.9900
            14  C8x C    11.5751  -19.3900
            15  C8x C    12.7876  -20.0900
            16  C2b C    15.1950  -15.8900
            17  C1b C    16.4099  -15.1943
            18  C1b C    16.4148  -13.7943
            19  N1y N    17.6298  -13.0986
            20  C1x C    18.8435  -13.8052
            21  C1x C    20.0585  -13.1095
            22  N1y N    20.0635  -11.7096
            23  C1x C    18.8497  -11.0030
            24  C1x C    17.6348  -11.6986
            25  C1b C    21.3024  -10.9900
            26  C1b C    22.5149  -11.6900
            27  O1a O    23.7273  -10.9900
            28  C1d C    20.0473  -17.2985
            29  X   F    21.2597  -16.5985
            30  X   F    20.7473  -18.5109
            31  X   F    19.3473  -16.0860
            32  X   Cl   28.0631  -17.6178
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   10  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 1
BRACKET     1    26.3900  -18.8300   26.3900  -16.3800
            1    28.9800  -16.3800   28.9800  -18.8300
            1  2
 ORIGINAL  1    1
 REPEAT    1   32

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