NAV

ONO-8539

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
ONO-8539
DrugBank Accession Number
DB15325
Background

ONO-8539 is under investigation in clinical trial NCT01707901 (A Study of the Effect of ONO-8539 on Oesophageal Pain Hypersensitivity in Patients With Non-erosive Reflux Disease).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 500.63
Monoisotopic: 500.143964358
Chemical Formula
C25H28N2O5S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
94W010PZ1Z
CAS number
459842-29-6
InChI Key
ALLLQQUASFFEKP-UHFFFAOYSA-N
InChI
InChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)
IUPAC Name
3-methyl-4-[({6-[N-(2-methylpropyl)1,3-thiazole-2-sulfonamido]-2,3-dihydro-1H-inden-5-yl}oxy)methyl]benzoic acid
SMILES
CC(C)CN(C1=CC2=C(CCC2)C=C1OCC1=CC=C(C=C1C)C(O)=O)S(=O)(=O)C1=NC=CS1

References

General References
Not Available
ChemSpider
16129513
BindingDB
190563
ChEMBL
CHEMBL3912251

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOveractive Bladder Syndrome (OABS)1
1CompletedTreatmentGastro-esophageal Reflux Disease (GERD)1
1CompletedTreatmentReflux Acid1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00143 mg/mLALOGPS
logP3.91ALOGPS
logP6.02Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.07Chemaxon
pKa (Strongest Basic)-1.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area96.8 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity132.47 m3·mol-1Chemaxon
Polarizability52.53 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0400920000-93d19b5633969e44aad8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-0413900000-3f3d89648aef87df1201
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900710000-7dec7e602804b6a41cd3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-0217900000-0c4ae91e5837d645e7ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-3722920000-5dc1e0f09c0b5be45288
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052k-9601100000-55d03cf73aa52648a1de
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:14 / Updated at June 12, 2020 16:53