KEGG   DRUG: Esomeprazole potassium
Entry
D09339                      Drug                                   
Name
Esomeprazole potassium (USAN)
Formula
C17H18N3O3S. K
Exact mass
383.0706
Mol weight
383.5064
Structure
Simcomp
Class
Gastrointestinal agent
 DG01975  Agents for peptic ulcer
  DG01646  Proton pump inhibitor (PPI)
Metabolizing enzyme substrate
 DG01639  CYP2C19 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: A02BC05
Chemical structure group: DG00023
Product (DG00023): D01984<JP/US> D04056<US> D10120<US> D11114<US>
Efficacy
Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
Comment
Benzimidazole derivative
Target
ATP4 [HSA:495 496] [KO:K01542 K01543]
  Pathway
hsa04966  Collecting duct acid secretion
hsa04971  Gastric acid secretion
Metabolism
Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
Interaction
Structure map
map07233  Ion transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A02 DRUGS FOR ACID RELATED DISORDERS
   A02B DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
    A02BC Proton pump inhibitors
     A02BC05 Esomeprazole
      D09339  Esomeprazole potassium (USAN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01975  Agents for peptic ulcer
   DG01646  Proton pump inhibitor (PPI)
    DG00023  Esomeprazole
     D09339  Esomeprazole potassium
 Metabolizing enzyme substrate
  DG01639  CYP2C19 substrate
   DG00023  Esomeprazole
    D09339  Esomeprazole potassium
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00023  Esomeprazole
     D09339  Esomeprazole potassium
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP4
     D09339  Esomeprazole potassium (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09339
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01975  Agents for peptic ulcer
   DG01646  Proton pump inhibitor (PPI)
    DG00023  Esomeprazole
 Metabolizing enzyme substrate
  DG01639  CYP2C19 substrate
   DG00023  Esomeprazole
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00023  Esomeprazole
Other DBs
CAS: 161796-84-5
PubChem: 96026019
LigandBox: D09339
KCF data

ATOM        25
            1   C8x C    18.6200  -21.0000
            2   C8y C    18.6200  -22.4000
            3   C8x C    19.8800  -23.1000
            4   C8x C    19.8800  -20.3000
            5   C8y C    21.0700  -21.0000
            6   C8y C    21.0700  -22.4000
            7   N5x N    22.4000  -22.8900
            8   C8y C    23.2400  -21.7000
            9   N4x N    22.4000  -20.5800 #-
            10  S4a S    24.6400  -21.7000
            11  C1b C    25.3400  -23.0300
            12  C8y C    26.7400  -23.0300
            13  C8y C    27.4400  -24.2200
            14  C8y C    28.8400  -24.2200
            15  C8y C    29.4700  -23.0300
            16  C8x C    28.8400  -21.7700
            17  N5x N    27.4400  -21.7700
            18  C1a C    30.9400  -23.0300
            19  O2a O    29.5400  -25.4100
            20  C1a C    30.9400  -25.4100
            21  C1a C    26.7400  -25.4100
            22  O3c O    25.3400  -20.5800
            23  O2a O    17.4300  -23.1000
            24  C1a C    16.2400  -22.4000
            25  Z   K    22.1200  -18.8300 #+
BOND        26
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1

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