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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201863
CHEMBL1201863
Compound Name DEXLANSOPRAZOLE
ChEMBL Synonyms DEXILANT | DEXILANT SOLUTAB | TAK-390 | T-168390 | DEXLANSOPRAZOLE | Kapidex
Max Phase 4 (Approved)
Trade Names Kapidex | DEXILANT | DEXILANT SOLUTAB
Molecular Formula C16H14F3N3O2S

Additional synonyms for CHEMBL1201863 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2
Standard InChI InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)1 ...
Download InChI
Standard InChI Key MJIHNNLFOKEZEW-RUZDIDTESA-N

Sources

  • Orange Book
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201863

Molecule Features

CHEMBL1201863 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Potassium-transporting ATPase inhibitor Potassium-transporting ATPase DailyMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease4ATC
ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
HeartburnD0063564DailyMed
DailyMed
DailyMed
DailyMed
Esophagitis, PepticD004942EFO:1001095peptic esophagitis3ClinicalTrials
EsophagitisD004941HP:0100633Esophagitis4DailyMed
DailyMed
DailyMed
DailyMed
Peptic UlcerD010437HP:0004398Peptic ulcer4ATC
Barrett EsophagusD001471EFO:0000280Barrett's esophagus2ClinicalTrials

Clinical Data

ClinicalTrials.gov DEXLANSOPRAZOLE
The Cochrane Collaboration DEXLANSOPRAZOLE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1201863. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3919 Potassium-transporting ATPase alpha chain 1 Sus scrofa 1.000
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.930

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
369.4 369.0759 3.52 5 67.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.56 3.65 2.58 2.58 3 25 0.75

Structural Alerts

There are 5 structural alerts for CHEMBL1201863. To view alerts please click here.

Compound Cross References

ATC 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
A02BC06 - dexlansoprazole

ChemSpider ChemSpider:MJIHNNLFOKEZEW-RUZDIDTESA-N
DailyMed dexlansoprazole
Wikipedia Dexlansoprazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201863



ACToR 138530-94-6
ChEBI 135931
ChemicalBook CB71269821
DrugBank DB05351
DrugCentral 4162
FDA SRS UYE4T5I70X
Guide to Pharmacology 5487
IBM Patent System 2AE9E95F196A30B93E13854368CE57DA
MolPort MolPort-002-885-834
PharmGKB PA166110257
PubChem 9578005
PubChem: Thomson Pharma 14901842 15375021
Selleck dexlansoprazole
SureChEMBL SCHEMBL44975
ZINC ZINC000003830986

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MJIHNNLFOKEZEW-RUZDIDTESA-N spacer
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