KEGG   DRUG: Escitalopram
Entry
D07913                      Drug                                   

Name
Escitalopram (INN);
Esertia (TN)
Formula
C20H21FN2O
Exact mass
324.1638
Mol weight
324.3919
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01659  Selective serotonin reuptake inhibitor (SSRI)
Metabolizing enzyme substrate
 DG01639  CYP2C19 substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02953  AOX1 substrate
 DG02917  MAO substrate
Metabolizing enzyme inhibitor
 DG01645  CYP2D6 inhibitor
Remark
ATC code: N06AB10
Chemical structure group: DG00947
Product (DG00947): D02567<JP/US>
Efficacy
Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
Comment
Citalopram derivative
Target
SLC6A4 (HTT) [HSA:6532] [KO:K05037]
  Pathway
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]; MAO [HSA:4128 4129], AOX1 [HSA:316]
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Structure map
map07234  Neurotransmitter transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N06 PSYCHOANALEPTICS
   N06A ANTIDEPRESSANTS
    N06AB Selective serotonin reuptake inhibitors
     N06AB10 Escitalopram
      D07913  Escitalopram (INN)
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC6
    SLC6A4 (HTT)
     D07913  Escitalopram (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07913
Other DBs
CAS: 128196-01-0
PubChem: 96024609
ChEBI: 36791
ChEMBL: CHEMBL1508
DrugBank: DB01175
PDB-CCD: 68P[PDBj]
LigandBox: D07913
LinkDB
KCF data

ATOM        24
            1   C8x C    20.6500  -16.3100
            2   C8y C    20.6500  -14.9100
            3   C8x C    21.8400  -14.2100
            4   C8y C    23.1000  -14.9100
            5   C8y C    23.1000  -16.3100
            6   C8x C    21.8400  -17.0100
            7   C1x C    24.4300  -14.4900
            8   O2x O    25.2000  -15.6100
            9   C1z C    24.4300  -16.7300
            10  C8y C    24.4300  -18.1300
            11  C8x C    25.6200  -18.8300
            12  C8x C    25.6200  -20.2300
            13  C8y C    24.5000  -20.9300
            14  C8x C    23.2400  -20.2300
            15  C8x C    23.2400  -18.8300
            16  X   F    24.5000  -22.4000
            17  C3b C    19.4600  -14.2100
            18  N3a N    18.2700  -13.5100
            19  C1b C    25.8300  -16.7300
            20  C1b C    26.5300  -17.9900
            21  C1b C    28.0000  -17.9200
            22  N1c N    28.7000  -19.1100
            23  C1a C    30.1000  -19.1100
            24  C1a C    28.0000  -20.3700
BOND        26
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1 #Up
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    2  17 1
            20   17  18 3
            21    9  19 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1

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