KEGG   DRUG: Vortioxetine
Entry
D10184                      Drug                                   
Name
Vortioxetine (USAN);
Brintellix (TN)
Formula
C18H22N2S
Exact mass
298.1504
Mol weight
298.45
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01483  5-HT1A-receptor agonist
Gastrointestinal agent
 DG01489  5-HT3-receptor antagonist
Metabolizing enzyme substrate
 DG01638  CYP2A6 substrate
 DG02919  CYP2B6 substrate
 DG02918  CYP2C8 substrate
 DG01642  CYP2C9 substrate
 DG01639  CYP2C19 substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02925  CYP3A5 substrate
Remark
ATC code: N06AX26
Chemical structure group: DG00965
Product (DG00965): D10185<JP/US>
Efficacy
Antianxiety, Antidepressant, Serotonin receptor antagonist
Comment
Fluoxetine derivatives, thioether type
Target
SLC6A4 (HTT) [HSA:6532] [KO:K05037]
HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
HTR1A [HSA:3350] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP2C19 [HSA:1557], CYP2C9 [HSA:1559], CYP2A6 [HSA:1548], CYP2C8 [HSA:1558], CYP2B6 [HSA:1555]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N06 PSYCHOANALEPTICS
   N06A ANTIDEPRESSANTS
    N06AX Other antidepressants
     N06AX26 Vortioxetine
      D10184  Vortioxetine (USAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00965  Vortioxetine
    D10184  Vortioxetine
 Gastrointestinal agent
  DG01489  5-HT3-receptor antagonist
   DG00965  Vortioxetine
    D10184  Vortioxetine
 Metabolizing enzyme substrate
  DG01638  CYP2A6 substrate
   DG00965  Vortioxetine
    D10184  Vortioxetine
  DG02919  CYP2B6 substrate
   DG00965  Vortioxetine
    D10184  Vortioxetine
  DG02918  CYP2C8 substrate
   DG00965  Vortioxetine
    D10184  Vortioxetine
  DG01642  CYP2C9 substrate
   DG00965  Vortioxetine
    D10184  Vortioxetine
  DG01639  CYP2C19 substrate
   DG00965  Vortioxetine
    D10184  Vortioxetine
  DG01644  CYP2D6 substrate
   DG00965  Vortioxetine
    D10184  Vortioxetine
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00965  Vortioxetine
     D10184  Vortioxetine
  DG02925  CYP3A5 substrate
   DG00965  Vortioxetine
    D10184  Vortioxetine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1A
     D10184  Vortioxetine (USAN)
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D10184  Vortioxetine (USAN)
 Transporters
  Solute carrier family
   SLC6
    SLC6A4 (HTT)
     D10184  Vortioxetine (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10184
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00965  Vortioxetine
 Gastrointestinal agent
  DG01489  5-HT3-receptor antagonist
   DG00965  Vortioxetine
 Metabolizing enzyme substrate
  DG01638  CYP2A6 substrate
   DG00965  Vortioxetine
  DG02919  CYP2B6 substrate
   DG00965  Vortioxetine
  DG02918  CYP2C8 substrate
   DG00965  Vortioxetine
  DG01642  CYP2C9 substrate
   DG00965  Vortioxetine
  DG01639  CYP2C19 substrate
   DG00965  Vortioxetine
  DG01644  CYP2D6 substrate
   DG00965  Vortioxetine
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00965  Vortioxetine
  DG02925  CYP3A5 substrate
   DG00965  Vortioxetine
Other DBs
CAS: 508233-74-7
PubChem: 135626902
ChEBI: 76016
PDB-CCD: VTX[PDBj]
LigandBox: D10184
LinkDB
KCF data

ATOM        21
            1   C8x C    16.6600  -18.2000
            2   C8x C    16.6600  -19.6000
            3   C8y C    17.8724  -20.3000
            4   C8y C    19.0849  -19.6000
            5   C8x C    19.0849  -18.2000
            6   C8x C    17.8724  -17.5000
            7   S2a S    17.8724  -21.6998
            8   C8y C    16.6432  -22.4097
            9   C8x C    15.4392  -21.7146
            10  C8x C    14.2268  -22.4146
            11  C8y C    14.2269  -23.8146
            12  C8x C    15.4308  -24.5097
            13  C8y C    16.6432  -23.8097
            14  C1a C    13.0083  -24.5183
            15  C1a C    17.8639  -24.5145
            16  N1y N    20.3160  -20.3110
            17  C1x C    20.3157  -21.6999
            18  C1x C    21.5280  -22.4002
            19  N1x N    22.7406  -21.7005
            20  C1x C    22.7409  -20.3116
            21  C1x C    21.5286  -19.6113
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   13  15 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1

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