KEGG   DRUG: Vortioxetine hemihydrobromide
Entry
D12544                      Drug                                   
Name
Vortioxetine hemihydrobromide (USAN)
Formula
(C18H22N2S)2. HBr
Exact mass
676.2269
Mol weight
677.81
Structure
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
Antidepressant, Antianxiety, Serotonin reuptake inhibitor, Serotonin receptor antagonist/agonist
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
      D12544  Vortioxetine hemihydrobromide (USAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
 Gastrointestinal agent
  DG01489  5-HT3-receptor antagonist
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
 Metabolizing enzyme substrate
  DG01638  CYP2A6 substrate
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
  DG02919  CYP2B6 substrate
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
  DG02918  CYP2C8 substrate
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
  DG01642  CYP2C9 substrate
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
  DG01639  CYP2C19 substrate
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
  DG01644  CYP2D6 substrate
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00965  Vortioxetine
     D12544  Vortioxetine hemihydrobromide
  DG02925  CYP3A5 substrate
   DG00965  Vortioxetine
    D12544  Vortioxetine hemihydrobromide
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1A
     D12544  Vortioxetine hemihydrobromide (USAN)
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D12544  Vortioxetine hemihydrobromide (USAN)
 Transporters
  Solute carrier family
   SLC6
    SLC6A4 (HTT)
     D12544  Vortioxetine hemihydrobromide (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D12544
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: 1678502-74-3
PubChem: 497620957
LinkDB
KCF data

ATOM        43
            1   C8x C    17.4001  -13.1738
            2   C8x C    17.4001  -14.5124
            3   C8y C    18.5978  -15.2170
            4   C8y C    19.8659  -14.5124
            5   C8x C    19.8659  -13.1738
            6   C8x C    18.5978  -12.4693
            7   S2a S    18.5978  -16.6260
            8   C8y C    17.4001  -17.3305
            9   C8x C    16.2024  -16.6260
            10  C8x C    15.0047  -17.3305
            11  C8y C    15.0047  -18.7396
            12  C8x C    16.2024  -19.4441
            13  C8y C    17.4001  -18.7396
            14  C1a C    13.8070  -19.4441
            15  C1a C    18.5978  -19.4441
            16  N1y N    21.0636  -15.2170
            17  C1x C    21.0636  -16.6260
            18  C1x C    22.2613  -17.3305
            19  N1x N    23.5295  -16.6260
            20  C1x C    23.5295  -15.2170
            21  C1x C    22.2613  -14.5124
            22  X   Br   27.1600  -17.2900
            23  C8x C    17.4001  -13.1738
            24  C8x C    17.4001  -14.5124
            25  C8y C    18.5978  -15.2170
            26  C8y C    19.8659  -14.5124
            27  C8x C    19.8659  -13.1738
            28  C8x C    18.5978  -12.4693
            29  N1y N    21.0636  -15.2170
            30  C1x C    21.0636  -16.6260
            31  C1x C    22.2613  -17.3305
            32  N1x N    23.5295  -16.6260
            33  C1x C    23.5295  -15.2170
            34  C1x C    22.2613  -14.5124
            35  S2a S    18.5978  -16.6260
            36  C8y C    17.4001  -17.3305
            37  C8x C    16.2024  -16.6260
            38  C8x C    15.0047  -17.3305
            39  C8y C    15.0047  -18.7396
            40  C8x C    16.2024  -19.4441
            41  C8y C    17.4001  -18.7396
            42  C1a C    18.5978  -19.4441
            43  C1a C    13.8070  -19.4441
BOND        46
            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
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   25  35 1
            31   35  36 1
            32   36  37 2
            33   37  38 1
            34   38  39 2
            35   39  40 1
            36   40  41 2
            37   36  41 1
            38   39  43 1
            39   41  42 1
            40   26  29 1
            41   29  30 1
            42   30  31 1
            43   31  32 1
            44   32  33 1
            45   33  34 1
            46   29  34 1
BRACKET     1    11.2000  -20.6500   11.2000  -11.2000
            1    24.9900  -11.2000   24.9900  -20.6500
            1  2
 ORIGINAL  1    1   2   3   4   5   6  16  17  18  19  20  21   7   8   9  10
            1   11  12  13  15  14
 REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38
            1   39  40  41  42  43

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