Lemborexant

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Lemborexant
Accession Number
DB11951
Type
Small Molecule
Groups
Investigational
Description

Lemborexant has been investigated for the treatment of Insomnia.

Structure
Thumb
Synonyms
Not Available
External IDs
E-2006 / E2006
Categories
Not Available
UNII
0K5743G68X
CAS number
1369764-02-2
Weight
Average: 410.425
Monoisotopic: 410.155432226
Chemical Formula
C22H20F2N4O2
InChI Key
MUGXRYIUWFITCP-PGRDOPGGSA-N
InChI
InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
IUPAC Name
(1R,2S)-2-{[(2,4-dimethylpyrimidin-5-yl)oxy]methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide
SMILES
CC1=NC(C)=C(OC[C@]2(C[C@H]2C(=O)NC2=CC=C(F)C=N2)C2=CC=CC(F)=C2)C=N1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
56944144
PubChem Substance
347828277
ChemSpider
34500836
BindingDB
50093793
ChEMBL
CHEMBL3545367
Wikipedia
Lemborexant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Participants1
1CompletedBasic ScienceHealthy Volunteers2
1CompletedOtherHealthy Volunteers / Obstructive Sleep Apnea (OSA)1
1CompletedTreatmentCNS1
1CompletedTreatmentHealthy Volunteers3
1CompletedTreatmentHepatic Impairment1
1CompletedTreatmentImpaired Renal Function1
1CompletedTreatmentInsomnia Disorder1
1CompletedTreatmentInsomnia Disorders1
1CompletedTreatmentMetabolism and Excretion1
1CompletedTreatmentSleeplessness2
2Active Not RecruitingTreatmentIrregular Sleep-Wake Rhythm Disorder1
2CompletedTreatmentAdults / Elderly / Insomnia Chronic1
3CompletedTreatmentInsomnia Disorder1
3CompletedTreatmentSleeplessness1

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 Solubility0.0111 mg/mLALOGPS
logP3.39ALOGPS
logP3.34ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.12ChemAxon
pKa (Strongest Basic)3.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.94 m3·mol-1ChemAxon
Polarizability40.55 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
N-arylamides
Direct Parent
N-arylamides
Alternative Parents
Fluorobenzenes / Alkyl aryl ethers / Pyrimidines and pyrimidine derivatives / Pyridines and derivatives / Imidolactams / Cyclopropanecarboxylic acids and derivatives / Aryl fluorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds
show 4 more
Substituents
N-arylamide / Alkyl aryl ether / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Cyclopropanecarboxylic acid or derivatives / Imidolactam / Benzenoid
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:04 / Updated on June 04, 2019 07:29