RABEPRAZOLE

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Synonyms
Status
Molecule Category Free-form
ATC A02BC04
UNII 32828355LL
EPA CompTox DTXSID3044122

Structure

InChI Key YREYEVIYCVEVJK-UHFFFAOYSA-N
Smiles COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChI
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N3O3S
Molecular Weight 359.45
AlogP 2.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 77.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 290 - - -
Enzyme Oxidoreductase
- - - - 12.7
Enzyme
- 290 - - 12.7
Epigenetic regulator Reader Bromodomain
- 490 - - 50-50
Epigenetic regulator Reader Plant homeodomain
- 490 - - 50-50
Epigenetic regulator Writer Protein methyltransferase
- 490 - - 50-50
Other nuclear protein
- 490 - - 50-50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Entamoeba histolytica
- 23.7 - - -
Giardia intestinalis
- 18.1 - - -
Helicobacter pylori ATCC 43504
- 290 - - -
Homo sapiens
- 490 - - 12.7-98
Trichomonas vaginalis
- 105.7-300 - - -

Related Entries

Cross References

Resources Reference
ChEBI 8768
ChEMBL CHEMBL1219
DrugBank DB01129
DrugCentral 2350
FDA SRS 32828355LL
Human Metabolome Database HMDB0005026
Guide to Pharmacology 7290
KEGG C07864
PharmGKB PA451216
PubChem 5029
SureChEMBL SCHEMBL23336
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