This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Atopaxar
- DrugBank Accession Number
- DB12046
- Background
Atopaxar has been investigated for the treatment of Coronary Artery Disease and Acute Coronary Syndrome.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Atopaxar (DB12046)
- Weight
- Average: 527.637
Monoisotopic: 527.279549499 - Chemical Formula
- C29H38FN3O5
- Synonyms
- Atopaxar
- External IDs
- E-5555
- E5555
- ER-172594-00
Pharmacology
- Indication
Not Available
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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
Products
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- Product Ingredients
Ingredient UNII CAS InChI Key Atopaxar Hydrochloride 8J718S3ET9 474544-83-7 DUUYZYAKJMJYJV-UHFFFAOYSA-N
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Phenylmorpholines / Phenylpropanes / Aminophenyl ethers / Methoxyanilines / Isoindolines / Isoindoles / Phenoxy compounds / Anisoles / Aryl alkyl ketones / Methoxybenzenes show 14 more
- Substituents
- Alkyl aryl ether / Alkyl-phenylketone / Amidine / Amine / Aminophenyl ether / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl fluoride show 33 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HTI275SD2D
- CAS number
- 751475-53-3
- InChI Key
- QWKAUGRRIXBIPO-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
- IUPAC Name
- 1-[3-tert-butyl-4-methoxy-5-(morpholin-4-yl)phenyl]-2-(5,6-diethoxy-7-fluoro-1-imino-2,3-dihydro-1H-isoindol-2-yl)ethan-1-one
- SMILES
- CCOC1=CC2=C(C(=N)N(CC(=O)C3=CC(=C(OC)C(=C3)N3CCOCC3)C(C)(C)C)C2)C(F)=C1OCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10459564
- PubChem Substance
- 347828357
- ChemSpider
- 28528674
- ChEMBL
- CHEMBL2103856
- ZINC
- ZINC000038913962
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Acute Coronary Syndrome (ACS) 2 2 Completed Treatment Coronary Artery Disease (CAD) 2 1 Completed Treatment Healthy Subjects (HS) 2
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 0.00591 mg/mL ALOGPS logP 4.66 ALOGPS logP 4.23 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 13.29 Chemaxon pKa (Strongest Basic) 6.61 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 84.32 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 157.53 m3·mol-1 Chemaxon Polarizability 57.3 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 21:15 / Updated at February 21, 2021 18:53