NAV

Roluperidone

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

Identification

Generic Name
Roluperidone
DrugBank Accession Number
DB13080
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 366.436
Monoisotopic: 366.174356152
Chemical Formula
C22H23FN2O2
Synonyms
  • Roluperidone
External IDs
  • CYR-101
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Roluperidone hydrochlorideWFL7TF8DTP1937215-88-7NZKANSJXJCILHS-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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 / Alpha-aminoketone / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl fluoride / Aryl halide / Azacycle / Benzenoid
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4P31I0M3BF
CAS number
359625-79-9
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

References

General References
Not Available
PubChem Compound
9799284
PubChem Substance
347829206
ChemSpider
7975049
PDBe Ligand
YT7
Wikipedia
Roluperidone
PDB Entries
7m94

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentNegative Symptoms of Schizophrenia1
2CompletedTreatmentSchizophrenia1
1CompletedBasic ScienceSchizophrenia1
1CompletedOtherHealthy Volunteers (HV)2
1CompletedTreatmentNegative Symptoms in 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/MSsplash10-014i-0009000000-36b1c6e41f7794be8645
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-f571fc2c381359a83acf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02u0-0579000000-9da3a7d229ce931d654c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-1239000000-ebb6e381cff7b29285b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ku-3559000000-088c0466f7c336f49b6d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fsj-2965000000-13edac289b25601b48a8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.74066
predicted
DeepCCS 1.0 (2019)
[M+H]+188.09865
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.19081
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:47 / Updated at February 21, 2021 18:54