NAV

Emixustat

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

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
3D
Similar Structures
Weight
Average: 263.381
Monoisotopic: 263.188529049
Chemical Formula
C16H25NO2
Synonyms
  • Emixustat
External IDs
  • ACU-4429
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
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 Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentStargardt's Disease1
2CompletedTreatmentDry Age Related Macular Degeneration / Dry Macular Degeneration1
2CompletedTreatmentMacular Atrophy / Stargardt's Disease1
2CompletedTreatmentProliferative Diabetic Retinopathy (PDR)1
2, 3CompletedTreatmentDry Macular Degeneration1

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 Solubility0.0311 mg/mLALOGPS
logP3.14ALOGPS
logP2.49Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)14.38Chemaxon
pKa (Strongest Basic)9.67Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area55.48 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity77.57 m3·mol-1Chemaxon
Polarizability31.5 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9430000000-62a2b0b9cadbf46d9a51
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-4190000000-d95d56fb99528c7d7621
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0290000000-8953116868f9cd7d808c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-1590000000-c4a71b0cefa850b21f9a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-1930000000-f26ca4c6e8f4dd549b22
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-9100000000-fd708545910c02833c35
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-b7d8ceff1619d4e31d27
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]-166.3711
predicted
DeepCCS 1.0 (2019)
[M+H]+168.7291
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.82237
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:11 / Updated at February 21, 2021 18:53