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
Structure for Roluperidone (DB13080)
- Weight
- Average: 366.436
Monoisotopic: 366.174356152 - Chemical Formula
- C22H23FN2O2
- Synonyms
- Roluperidone
- External IDs
- CYR-101
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- Product Ingredients
Ingredient UNII CAS InChI Key Roluperidone hydrochloride WFL7TF8DTP 1937215-88-7 NZKANSJXJCILHS-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
- External Links
- PubChem Compound
- 9799284
- PubChem Substance
- 347829206
- ChemSpider
- 7975049
- PDBe Ligand
- YT7
- Wikipedia
- Roluperidone
- PDB Entries
- 7m94
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Negative Symptoms of Schizophrenia 1 2 Completed Treatment Schizophrenia 1 1 Completed Basic Science Schizophrenia 1 1 Completed Other Healthy Subjects (HS) 2
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
Property Value Source Water Solubility 0.0826 mg/mL ALOGPS logP 2.96 ALOGPS logP 2.88 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 14.19 Chemaxon pKa (Strongest Basic) 6.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.62 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 103.87 m3·mol-1 Chemaxon Polarizability 39.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 02:47 / Updated at February 21, 2021 18:54