KEGG   DRUG: DuloxetineHelp
Entry
D07880                      Drug                                   

Name
Duloxetine (INN);
Yentreve (TN)
Formula
C18H19NOS
Exact mass
297.1187
Mol weight
297.4146
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01658  Serotonin and norepinephrine reuptake inhibitor
Enzyme substrate
 DG01892  CYP1A2 substrate
 DG01644  CYP2D6 substrate
Enzyme inhibitor
 DG01645  CYP2D6 inhibitor
Remark
ATC code: N06AX21
Chemical structure group: DG00962
Product (DG00962): D01179<JP/US>
Efficacy
Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
Comment
Fluoxetine derivative
Target
SLC6A4 (HTT) [HSA:6532] [KO:K05037]
SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
  Pathway
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP1A2 [HSA:1544]; CYP2D6 [HSA:1565]
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Drug interaction
Structure map
map07027  Antidepressants
map07234  Neurotransmitter transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N06 PSYCHOANALEPTICS
   N06A ANTIDEPRESSANTS
    N06AX Other antidepressants
     N06AX21 Duloxetine
      D07880  Duloxetine (INN)
USP drug classification [BR:br08302]
 Antidepressants
  SSRIs/SNRIs (Selective Serotonin Reuptake Inhibitors/Serotonin and Norepinephrine Reuptake Inhibitors)
   Duloxetine
    D07880  Duloxetine (INN)
 Anxiolytics
  SSRIs/SNRIs (Selective Serotonin Reuptake Inhibitors/Serotonin and Norepinephrine Reuptake Inhibitors)
   Duloxetine
    D07880  Duloxetine (INN)
 Central Nervous System Agents
  Fibromyalgia Agents
   Duloxetine
    D07880  Duloxetine (INN)
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC6
    SLC6A2 (NAT1)
     D07880  Duloxetine (INN)
    SLC6A4 (HTT)
     D07880  Duloxetine (INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07880
BRITE hierarchy
Other DBs
CAS: 116539-59-4
PubChem: 96024576
ChEMBL: CHEMBL1175
DrugBank: DB00476
PDB-CCD: 29E[PDBj]
LigandBox: D07880
NIKKAJI: J550.708A
LinkDB All DBs
KCF data Show

ATOM        21
            1   S2x S    21.2100  -19.9500
            2   C8x C    20.0200  -20.7900
            3   C8x C    20.4400  -22.1200
            4   C8x C    21.9100  -22.1200
            5   C8y C    22.3300  -20.7900
            6   C1c C    23.5200  -20.0900
            7   C1b C    24.7100  -20.7900
            8   C1b C    25.9700  -20.0900
            9   N1b N    27.1600  -20.7900
            10  C1a C    28.3500  -20.0900
            11  O2a O    23.5200  -18.6900
            12  C8y C    24.7100  -17.9900
            13  C8x C    25.9700  -18.6900
            14  C8x C    27.1600  -17.9900
            15  C8x C    27.1600  -16.5900
            16  C8y C    24.7100  -16.5900
            17  C8y C    25.9000  -15.8900
            18  C8x C    25.9000  -14.4900
            19  C8x C    24.7100  -13.7900
            20  C8x C    23.5200  -14.4900
            21  C8x C    23.5200  -15.8900
BOND        23
            1     4   5 2
            2     6  11 1 #Up
            3     5   1 1
            4    11  12 1
            5     2   3 2
            6     5   6 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  17 1
            11   16  12 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15    8   9 1
            16    3   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  16 1
            23    9  10 1

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