NAV

Filorexant

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

Identification

Generic Name
Filorexant
DrugBank Accession Number
DB12158
Background

Filorexant has been used in trials studying the prevention and treatment of Migraine, Headache, Polysomnography, Diabetic Neuropathy, Painful, and Major Depressive Disorder, Recurrent.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 420.488
Monoisotopic: 420.196154224
Chemical Formula
C24H25FN4O2
Synonyms
  • Filorexant
External IDs
  • MK-6096
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoyl derivatives
Direct Parent
1-benzoylpiperidines
Alternative Parents
N-benzoylpiperidines / N,N-dialkyl-m-toluamides / Benzamides / Alkyl aryl ethers / Pyrimidines and pyrimidine derivatives / Pyridines and derivatives / Aryl fluorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Azacyclic compounds
show 4 more
Substituents
1-benzoylpiperidine / Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzamide / Benzoic acid or derivatives / Carboxamide group / Carboxylic acid derivative
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
E6BTT8VA5Z
CAS number
1088991-73-4
InChI Key
NPFDWHQSDBWQLH-QZTJIDSGSA-N
InChI
InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
IUPAC Name
2-{2-[(2R,5R)-5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl]-4-methylphenyl}pyrimidine
SMILES
C[C@@H]1CC[C@@H](COC2=CC=C(F)C=N2)CN1C(=O)C1=CC(C)=CC=C1C1=NC=CC=N1

References

General References
Not Available
PubChem Compound
25128145
PubChem Substance
347828451
ChemSpider
28528372
BindingDB
104692
ChEMBL
CHEMBL2107822
ZINC
ZINC000043201232
PDBe Ligand
NT5
Wikipedia
Filorexant
PDB Entries
6tp6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionHeadache / Migraine1
2CompletedTreatmentPainful Diabetic Neuropathy (PDN)1
2CompletedTreatmentPrimary Insomnia1
2TerminatedTreatmentMajor Depressive Disorder, Recurrent1
1CompletedTreatmentPolysomnography1

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 Solubility0.0203 mg/mLALOGPS
logP3.69ALOGPS
logP4.2Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area68.21 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity127.54 m3·mol-1Chemaxon
Polarizability45.27 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/MSsplash10-0002-0900400000-5a0cb02628100890fb31
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0138900000-dc796425d7f7be9dbdf3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900100000-162851225e9348cd9e55
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05mo-2329200000-41facb1767569afe7dba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bc-2901100000-d8deb5b2f0fb2334c0fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-4392100000-5f758dabfbbd726291cf
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]-193.61952
predicted
DeepCCS 1.0 (2019)
[M+H]+196.01509
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.92763
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:29 / Updated at February 21, 2021 18:53