Nelotanserin

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

Identification

Name
Nelotanserin
Accession Number
DB12555
Description

Nelotanserin has been used in trials studying the treatment of Lewy Body Dementia, Visual Hallucinations, Dementia With Lewy Bodies, and REM Sleep Behavior Disorder. It is a highly selective antagonist at the 5-HT2A serotonin receptor. It increases non-REM sleep, the most restorative phase of the sleep cycle, without sacrificing REM or dream sleep. Nelotanserin works through a mechanism of action that is different from currently marketed drugs.

Type
Small Molecule
Groups
Investigational
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Structure
Thumb
Weight
Average: 437.245
Monoisotopic: 436.034645
Chemical Formula
C18H15BrF2N4O2
Synonyms
Not Available
External IDs
  • APD-125
  • APD125

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action

Nelotanserin potently and selectively targets the 5-HT2A serotonin receptor, blocking a stimulatory pathway of the central nervous system. This mechanism is not expected to have the side effects of the GABA-A treatments.

TargetActionsOrganism
U5-hydroxytryptamine receptor 2ANot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
N-phenylureas / Methoxyanilines / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Fluorobenzenes / Aryl bromides / Aryl fluorides / Heteroaromatic compounds
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Substituents
Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Ether
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
4ZA73QEW2P
CAS number
839713-36-9
InChI Key
COSPVUFTLGQDQL-UHFFFAOYSA-N
InChI
InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
IUPAC Name
3-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-1-(2,4-difluorophenyl)urea
SMILES
COC1=CC=C(NC(=O)NC2=CC=C(F)C=C2F)C=C1C1=C(Br)C=NN1C

References

General References
Not Available
PubChem Compound
11683556
PubChem Substance
347828779
ChemSpider
9858284
BindingDB
50324541
ChEMBL
CHEMBL598172
ZINC
ZINC000038239930
Wikipedia
Nelotanserin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDiffuse Lewy Body Disease / Parkinson's Disease Dementia (PDD) / REM Sleep Behavior Disorder1
2CompletedTreatmentDiffuse Lewy Body Disease / Visual Hallucinations1
2CompletedTreatmentInsomnia1
2CompletedTreatmentPrimary Insomnia1
2TerminatedTreatmentDiffuse Lewy Body Disease / Parkinson's Disease Dementia (PDD) / REM Sleep Behavior Disorder / Visual Hallucinations1

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 Solubility0.0102 mg/mLALOGPS
logP4.24ALOGPS
logP4.01ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)10.49ChemAxon
pKa (Strongest Basic)1.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.18 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity114.49 m3·mol-1ChemAxon
Polarizability36.35 Å3ChemAxon
Number of Rings3ChemAxon
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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Virus receptor activity
Specific Function
G-protein coupled receptor for 5-hydroxytryptamine (serotonin). Also functions as a receptor for various drugs and psychoactive substances, including mescaline, psilocybin, 1-(2,5-dimethoxy-4-iodop...
Gene Name
HTR2A
Uniprot ID
P28223
Uniprot Name
5-hydroxytryptamine receptor 2A
Molecular Weight
52602.58 Da

Drug created on October 20, 2016 16:51 / Updated on June 12, 2020 10:53

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