Almorexant

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

Identification

Generic Name
Almorexant
DrugBank Accession Number
DB06673
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 512.573
Monoisotopic: 512.228677355
Chemical Formula
C29H31F3N2O3
Synonyms
  • Almorexant
External IDs
  • ACT-078573

Pharmacology

Indication

Investigated for use/treatment in sleep disorders and insomnia.

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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Sub Class
Benzylisoquinolines
Direct Parent
Benzylisoquinolines
Alternative Parents
Alpha amino acid amides / Trifluoromethylbenzenes / Tetrahydroisoquinolines / Phenylacetamides / Anisoles / Alkyl aryl ethers / Aralkylamines / Trialkylamines / Secondary carboxylic acid amides / Azacyclic compounds
show 6 more
Substituents
Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Anisole / Aralkylamine / Aromatic heteropolycyclic compound
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9KCW39P2EI
CAS number
871224-64-5
InChI Key
DKMACHNQISHMDN-RPLLCQBOSA-N
InChI
InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
IUPAC Name
(2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-methyl-2-phenylacetamide
SMILES
CNC(=O)[C@H](N1CCC2=CC(OC)=C(OC)C=C2[C@@H]1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
21377865
BindingDB
50292929
ChEMBL
CHEMBL455136
ZINC
ZINC000035953488
Wikipedia
Almorexant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentPrimary Insomnia1
1CompletedNot AvailableAbuse Potential Study1
1CompletedOtherPharmacodynamics / Pharmacokinetics / Safety / Tolerability1
1CompletedTreatmentInsomnia / Primary Insomnia1
Not AvailableCompletedNot AvailableHealthy Volunteers (HV)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000309 mg/mLALOGPS
logP5.25ALOGPS
logP5.87Chemaxon
logS-6.2ALOGPS
pKa (Strongest Acidic)15.25Chemaxon
pKa (Strongest Basic)7.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.8 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity137.61 m3·mol-1Chemaxon
Polarizability53.46 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-03di-2103490000-0731087851ef0eb9fa4a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-5001890000-39ace0761836ec752f1e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-4003920000-4953465130c129a11087
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9002100000-9daf84213b19449a1413
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-6009310000-80c296e33f0622fb7736
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9541410000-73548709112357ace6cf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.24721
predicted
DeepCCS 1.0 (2019)
[M+H]+210.64276
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.55528
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:47 / Updated at February 21, 2021 18:52