Pruvanserin

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
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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
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
PubChem Compound
6433122
PubChem Substance
347829218
ChemSpider
4938310
BindingDB
50324540
ChEMBL
CHEMBL1215661
ZINC
ZINC000056898757
Wikipedia
Pruvanserin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentSleep Initiation and Maintenance Disorders1

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 Solubility0.0188 mg/mLALOGPS
logP3.03ALOGPS
logP3.23Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.2Chemaxon
pKa (Strongest Basic)7.05Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.13 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity107.37 m3·mol-1Chemaxon
Polarizability40.95 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/MSsplash10-004i-0009000000-b57904151200e945478a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0039000000-02649a6f4806445eacad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0209000000-1c7b9570714ab63e7ada
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0129000000-1c45c9f65de10912f010
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-0903000000-4dee8e494f7150ab294a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-0932000000-7c4f87da6bc5d3ae1519
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]-191.2271
predicted
DeepCCS 1.0 (2019)
[M+H]+193.5851
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.80962
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:58 / Updated at February 21, 2021 18:54