NAV

Atopaxar

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
3D
Similar Structures
Weight
Average: 527.637
Monoisotopic: 527.279549499
Chemical Formula
C29H38FN3O5
Synonyms
  • Atopaxar
External IDs
  • E-5555
  • E5555
  • ER-172594-00
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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
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

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Product Ingredients
IngredientUNIICASInChI Key
Atopaxar Hydrochloride8J718S3ET9474544-83-7DUUYZYAKJMJYJV-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
PubChem Compound
10459564
PubChem Substance
347828357
ChemSpider
28528674
ChEMBL
CHEMBL2103856
ZINC
ZINC000038913962

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAcute Coronary Syndrome (ACS)2
2CompletedTreatmentCoronary Artery Disease (CAD)2
1CompletedTreatmentHealthy Volunteers (HV)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
PropertyValueSource
Water Solubility0.00591 mg/mLALOGPS
logP4.66ALOGPS
logP4.23Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)13.29Chemaxon
pKa (Strongest Basic)6.61Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area84.32 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity157.53 m3·mol-1Chemaxon
Polarizability57.3 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-004i-0000090000-86c565d11f356eafb81a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000960000-d6611abd7ae989beb2a4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-0010490000-f818c643fc39c73e0f3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-1000930000-fd3e427f02392e1455f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01u0-0006940000-9c6b8b8d8dac9578c265
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uyj-0000900000-0ee252464a22e3576525
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-221.61739
predicted
DeepCCS 1.0 (2019)
[M+H]+224.01295
predicted
DeepCCS 1.0 (2019)
[M+Na]+229.92549
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:15 / Updated at February 21, 2021 18:53