Roluperidone

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

Identification

Name
Roluperidone
Accession Number
DB13080
Type
Small Molecule
Groups
Investigational
Description

Roluperidone has been used in trials studying the treatment of Schizophrenia.

Structure
Thumb
Synonyms
Not Available
External IDs
CYR-101 / MIN-101 FREE BASE
Product Ingredients
IngredientUNIICASInChI Key
Roluperidone hydrochlorideWFL7TF8DTP1937215-88-7NZKANSJXJCILHS-UHFFFAOYSA-N
Categories
Not Available
UNII
4P31I0M3BF
CAS number
359625-79-9
Weight
Average: 366.436
Monoisotopic: 366.174356152
Chemical Formula
C22H23FN2O2
InChI Key
RNRYULFRLCBRQS-UHFFFAOYSA-N
InChI
InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
IUPAC Name
2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one
SMILES
FC1=CC=C(C=C1)C(=O)CN1CCC(CN2CC3=CC=CC=C3C2=O)CC1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9799284
PubChem Substance
347829206
ChemSpider
7975049
Wikipedia
Roluperidone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceSchizophrenic Disorders1
1CompletedOtherHealthy Volunteers2
2CompletedTreatmentSchizophrenic Disorders1
3RecruitingTreatmentNegative Symptoms of Schizophrenia1

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 Solubility0.0826 mg/mLALOGPS
logP2.96ALOGPS
logP2.88ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.19ChemAxon
pKa (Strongest Basic)6.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.62 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity103.87 m3·mol-1ChemAxon
Polarizability39.62 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Isoindolones / Isoindoles / Aryl alkyl ketones / Benzoyl derivatives / Fluorobenzenes / Piperidines / Aryl fluorides / Tertiary carboxylic acid amides / Alpha-amino ketones / Trialkylamines
show 6 more
Substituents
Alkyl-phenylketone / Isoindolone / Isoindoline / Isoindole / Isoindole or derivatives / Benzoyl / Aryl alkyl ketone / Fluorobenzene / Halobenzene / Aryl fluoride
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:47 / Updated on October 01, 2018 16:57