KEGG   DRUG: EsomeprazoleHelp
Entry
D07917                      Drug                                   

Name
Esomeprazole (INN);
Inexium paranova (TN)
Formula
C17H19N3O3S
Exact mass
345.1147
Mol weight
345.4161
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Gastrointestinal agent
 DG01646  Proton pump inhibitor (PPI)
Cyp substrate
 DG01639  CYP2C19 substrate
 DG01633  CYP3A4 substrate
Cyp inducer
 DG01637  CYP1A2 inducer
Unclassified
 DG01933  CYP2C19 inhibitor
Remark
ATC code: 
Chemical group: 
Activity
Enzyme  inhibitor, (H+ K+)ATPase, Gastric secretory inhibitor
Comment
proton pump inhibitor
Target
H+/K+ exchanging ATPase alpha polypeptide [HSA:495] [KO:K01542];
H+/K+ exchanging ATPase beta polypeptide [HSA:496] [KO:K01543]
  Pathway
Oxidative phosphorylation
Collecting duct acid secretion
Gastric acid secretion
Metabolism
Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
Interaction
Genomic biomarker: CYP2C19 [HSA:1557]
CYP induction: CYP1A2 [HSA:1544]
CYP inhibition: CYP2C19 [HSA:1557]
Drug interaction
Structure map
Antiulcer drugs
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)
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Proton Pump Inhibitors
   Esomeprazole
    D07917  Esomeprazole (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   H+/K+ exchanging, polypeptide
    Esomeprazole
     D07917  Esomeprazole (INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP2C19
   Esomeprazole
    D07917  Esomeprazole (INN)
 CYP inducers
  CYP1A2
   Esomeprazole
    D07917  Esomeprazole (INN)
 CYP substrates
  CYP2C19
   Esomeprazole
    D07917  Esomeprazole (INN)
  CYP3A4
   Esomeprazole
    D07917  Esomeprazole (INN)
BRITE hierarchy
Other DBs
CAS: 
119141-88-7
PubChem: 
DrugBank: 
LigandBox: 
KCF data Show

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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