Emixustat
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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
- Emixustat
- DrugBank Accession Number
- DB12608
- Background
Emixustat has been used in trials studying the treatment of Geographic Atrophy, Age-Related Macular Degeneration, and Dry Age-related Macular Degeneration.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 263.381
Monoisotopic: 263.188529049 - Chemical Formula
- C16H25NO2
- Synonyms
- Emixustat
- External IDs
- ACU-4429
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ARetinoid isomerohydrolase inhibitorHumans - 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Not Available
- Direct Parent
- Phenol ethers
- Alternative Parents
- Phenoxy compounds / Aralkylamines / Alkyl aryl ethers / 1,3-aminoalcohols / Secondary alcohols / Monoalkylamines / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- 1,3-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Aralkylamine / Aromatic alcohol / Aromatic homomonocyclic compound / Ether / Hydrocarbon derivative / Monocyclic benzene moiety
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 02DZ1HBF0M
- CAS number
- 1141777-14-1
- InChI Key
- WJIGGYYSZBWCGC-MRXNPFEDSA-N
- InChI
- InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
- IUPAC Name
- (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
- SMILES
- NCC[C@@H](O)C1=CC(OCC2CCCCC2)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25221720
- PubChem Substance
- 347828823
- ChemSpider
- 28528371
- BindingDB
- 323419
- ChEMBL
- CHEMBL2107821
- ZINC
- ZINC000059126886
- PDBe Ligand
- A3V
- Wikipedia
- Emixustat
- PDB Entries
- 4rsc / 4ryx / 4ryy
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 data3 Completed Treatment Stargardt's Disease 1 somestatus stop reason just information to hide 2 Completed Treatment Dry Age Related Macular Degeneration / Dry Macular Degeneration 1 somestatus stop reason just information to hide 2 Completed Treatment Macular Atrophy / Stargardt's Disease 1 somestatus stop reason just information to hide 2 Completed Treatment Proliferative Diabetic Retinopathy (PDR) 1 somestatus stop reason just information to hide 2, 3 Completed Treatment Dry Macular Degeneration 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
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0311 mg/mL ALOGPS logP 3.14 ALOGPS logP 2.49 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 14.38 Chemaxon pKa (Strongest Basic) 9.67 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 55.48 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 77.57 m3·mol-1 Chemaxon Polarizability 31.5 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9430000000-62a2b0b9cadbf46d9a51 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-4190000000-d95d56fb99528c7d7621 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0290000000-8953116868f9cd7d808c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-1590000000-c4a71b0cefa850b21f9a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006t-1930000000-f26ca4c6e8f4dd549b22 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4j-9100000000-fd708545910c02833c35 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1900000000-b7d8ceff1619d4e31d27 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.3711 predictedDeepCCS 1.0 (2019) [M+H]+ 168.7291 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.82237 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsRetinoid isomerohydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Critical isomerohydrolase in the retinoid cycle involved in regeneration of 11-cis-retinal, the chromophore of rod and cone opsins. Catalyzes the cleavage and isomerization of all-trans-retinyl fatty acid esters to 11-cis-retinol which is further oxidized by 11-cis retinol dehydrogenase to 11-cis-retinal for use as visual chromophore (PubMed:16116091). Essential for the production of 11-cis retinal for both rod and cone photoreceptors (PubMed:17848510). Also capable of catalyzing the isomerization of lutein to meso-zeaxanthin an eye-specific carotenoid (PubMed:28874556). The soluble form binds vitamin A (all-trans-retinol), making it available for LRAT processing to all-trans-retinyl ester. The membrane form, palmitoylated by LRAT, binds all-trans-retinyl esters, making them available for IMH (isomerohydrolase) processing to all-cis-retinol. The soluble form is regenerated by transferring its palmitoyl groups onto 11-cis-retinol, a reaction catalyzed by LRAT (By similarity)
- Specific Function
- all-trans-retinyl-ester hydrolase, 11-cis retinol forming activity
- Gene Name
- RPE65
- Uniprot ID
- Q16518
- Uniprot Name
- Retinoid isomerohydrolase
- Molecular Weight
- 60947.08 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 October 20, 2016 23:11 / Updated at August 27, 2024 19:15