KEGG   DRUG: Esomeprazole
Entry
D07917                      Drug                                   
Name
Esomeprazole (INN);
Inexium paranova (TN)
Formula
C17H19N3O3S
Exact mass
345.1147
Mol weight
345.4161
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
hsa00190  Oxidative phosphorylation
hsa04966  Collecting duct acid secretion
hsa04971  Gastric acid secretion
Metabolism
Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
Interaction
Structure map
map07038  Antiulcer drugs
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
      D07917  Esomeprazole (INN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01975  Agents for peptic ulcer
   DG01646  Proton pump inhibitor (PPI)
    DG00023  Esomeprazole
     D07917  Esomeprazole
 Metabolizing enzyme substrate
  DG01639  CYP2C19 substrate
   DG00023  Esomeprazole
    D07917  Esomeprazole
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00023  Esomeprazole
     D07917  Esomeprazole
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP4
     D07917  Esomeprazole (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07917
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: 119141-88-7
PubChem: 96024613
ChEBI: 50275
LigandBox: D07917
KCF data

ATOM        24
            1   C8x C    21.3644  -16.5406
            2   C8y C    21.3644  -17.9366
            3   C8x C    22.6208  -18.6345
            4   C8x C    22.6208  -15.8427
            5   C8y C    23.8073  -16.5406
            6   C8y C    23.8073  -17.9366
            7   N5x N    25.1334  -18.4251
            8   C8y C    25.9710  -17.2386
            9   N4x N    25.1334  -16.1219
            10  S4a S    27.3669  -17.2384
            11  C1b C    28.0649  -18.5647
            12  C8y C    29.4608  -18.5647
            13  C8y C    30.1588  -19.7513
            14  C8y C    31.5547  -19.7513
            15  C8y C    32.1829  -18.5647
            16  C8x C    31.5547  -17.3084
            17  N5x N    30.1588  -17.3084
            18  C1a C    33.6486  -18.5647
            19  O2a O    32.2527  -20.9378
            20  C1a C    33.6486  -20.9378
            21  C1a C    29.4608  -20.9378
            22  O3c O    28.0649  -16.1219
            23  O2a O    20.1778  -18.6345
            24  C1a C    18.9912  -17.9366
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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