RABEPRAZOLE

Search structure
Synonyms:
Status: Approved (1999)
Entry Type: Small molecule
Molecule Category: Parent
ATC: A02BC04
UNII: 32828355LL

Structure
InChI Key YREYEVIYCVEVJK-UHFFFAOYSA-N
Smile 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
- 3200-3300 - - 95-98.8
Enzyme Oxidoreductase
- - - - 12.7
Enzyme Transferase
- 52000 - 5900 -
Enzyme
- 3200-3300 - 5900 95-98.8
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -37.94-11.09
Epigenetic regulator Reader Bromodomain
- 490 - - 50-50
Epigenetic regulator Reader Methyl-lysine/arginine binding protein WDR domain
- 490 - - 50-50
Epigenetic regulator Reader Plant homeodomain
- 490 - - 50-50
Epigenetic regulator Writer Protein methyltransferase
- 490 - - 50-50
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 1737 - 793 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 2326 - 790 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 3219 - 1820 -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 8500 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Gastrointestinal Hemorrhage 3 D006471 ClinicalTrials
Helicobacter Infections 3 D016481 ClinicalTrials
Duodenal Ulcer 3 D004381 ClinicalTrials
Dyspepsia 2 D004415 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Cholangiocarcinoma 1 D018281 ClinicalTrials
Communicable Diseases 1 D003141 ClinicalTrials
Hematologic Neoplasms 1 D019337 ClinicalTrials
Amyotrophic Lateral Sclerosis 1 D000690 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

MCS

Scaffolds

UNKNOWN

Cross References

Resources Reference
CAS NUMBER 117976-89-3
ChEBI 8768
ChEMBL CHEMBL1219
DrugBank DB01129
DrugCentral 2350
EPA CompTox DTXSID3044122
FDA SRS 32828355LL
Human Metabolome Database HMDB05026
Guide to Pharmacology 7290
KEGG C07864
PharmGKB PA451216
PubChem 5029
SureChEMBL SCHEMBL23336
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