This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Almorexant
- DrugBank Accession Number
- DB06673
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Almorexant (DB06673)
- 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.
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AOrexin/Hypocretin receptor type 1 antagonistHumans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- ChemSpider
- 21377865
- BindingDB
- 50292929
- ChEMBL
- CHEMBL455136
- ZINC
- ZINC000035953488
- Wikipedia
- Almorexant
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample dataNot Available Completed Not Available Healthy Volunteers (HV) 1 somestatus stop reason just information to hide 3 Completed Treatment Primary Insomnia 1 somestatus stop reason just information to hide 1 Completed Not Available Abuse Potential Study 1 somestatus stop reason just information to hide 1 Completed Other Pharmacodynamics / Pharmacokinetics / Safety / Tolerability 1 somestatus stop reason just information to hide 1 Completed Treatment Insomnia / Primary Insomnia 1 somestatus stop reason just information to hide
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
Property Value Source Water Solubility 0.000309 mg/mL ALOGPS logP 5.25 ALOGPS logP 5.87 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 15.25 Chemaxon pKa (Strongest Basic) 7.06 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 50.8 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 137.61 m3·mol-1 Chemaxon Polarizability 53.46 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.24721 predictedDeepCCS 1.0 (2019) [M+H]+ 210.64276 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.55528 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Antagonist
- General Function
- Moderately selective excitatory receptor for orexin-A and, with a lower affinity, for orexin-B neuropeptide (PubMed:26950369, PubMed:9491897). Triggers an increase in cytoplasmic Ca(2+) levels in response to orexin-A binding (PubMed:26950369, PubMed:9491897)
- Specific Function
- G protein-coupled receptor activity
- Gene Name
- HCRTR1
- Uniprot ID
- O43613
- Uniprot Name
- Orexin/Hypocretin receptor type 1
- Molecular Weight
- 47535.33 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at March 19, 2008 16:47 / Updated at August 27, 2024 19:14