Pruvanserin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Pruvanserin
- DrugBank Accession Number
- DB13094
- Background
Pruvanserin has been used in trials studying the treatment of Sleep Initiation and Maintenance Disorders.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 376.435
Monoisotopic: 376.169939475 - Chemical Formula
- C22H21FN4O
- Synonyms
- Pruvanserin
- External IDs
- EMD-390920
- LSN-2422347
- LY-2422347
- LY2422347
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolecarboxylic acids and derivatives
- Direct Parent
- Indolecarboxamides and derivatives
- Alternative Parents
- Indoles / Phenethylamines / Aralkylamines / Fluorobenzenes / N-alkylpiperazines / Aryl fluorides / Substituted pyrroles / Vinylogous amides / Heteroaromatic compounds / Tertiary carboxylic acid amides show 8 more
- Substituents
- 1,4-diazinane / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonitrile show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- UL09X1D9EM
- CAS number
- 443144-26-1
- InChI Key
- AQRLDDAFYYAIJP-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
- IUPAC Name
- 7-{4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl}-1H-indole-3-carbonitrile
- SMILES
- FC1=CC=C(CCN2CCN(CC2)C(=O)C2=C3NC=C(C#N)C3=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6433122
- PubChem Substance
- 347829218
- ChemSpider
- 4938310
- BindingDB
- 50324540
- ChEMBL
- CHEMBL1215661
- ZINC
- ZINC000056898757
- Wikipedia
- Pruvanserin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Sleep Initiation and Maintenance Disorders 1
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 0.0188 mg/mL ALOGPS logP 3.03 ALOGPS logP 3.23 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 13.2 Chemaxon pKa (Strongest Basic) 7.05 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.13 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 107.37 m3·mol-1 Chemaxon Polarizability 40.95 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 splash10-004i-0009000000-b57904151200e945478a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0039000000-02649a6f4806445eacad Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0209000000-1c7b9570714ab63e7ada Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0129000000-1c45c9f65de10912f010 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-016u-0903000000-4dee8e494f7150ab294a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-0932000000-7c4f87da6bc5d3ae1519 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.2271 predictedDeepCCS 1.0 (2019) [M+H]+ 193.5851 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.80962 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:58 / Updated at February 21, 2021 18:54