NAV

Atreleuton

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

Identification

Generic Name
Atreleuton
DrugBank Accession Number
DB12758
Background

Atreleuton has been used in trials studying the treatment of Atherosclerosis and Coronary Artery Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 318.37
Monoisotopic: 318.083827068
Chemical Formula
C16H15FN2O2S
Synonyms
  • Atreleuton
External IDs
  • A-85761
  • A-85761.0
  • ABBOTT-85761
  • ABT-761
  • Via 2291
  • VIA-2291
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Fluorobenzenes
Alternative Parents
2,5-disubstituted thiophenes / Aryl fluorides / Heteroaromatic compounds / Organonitrogen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
2,5-disubstituted thiophene / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Carbonyl group / Fluorobenzene / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U301T88E1M
CAS number
154355-76-7
InChI Key
MMSNEKOTSJRTRI-LLVKDONJSA-N
InChI
InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
IUPAC Name
1-[(2R)-4-{5-[(4-fluorophenyl)methyl]thiophen-2-yl}but-3-yn-2-yl]-1-hydroxyurea
SMILES
C[C@H](C#CC1=CC=C(CC2=CC=C(F)C=C2)S1)N(O)C(N)=O

References

General References
Not Available
PubChem Compound
3086671
PubChem Substance
347828945
ChemSpider
2343238
BindingDB
50029781
ChEMBL
CHEMBL59356

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAcute Coronary Syndrome (ACS)1
2CompletedTreatmentAtherosclerosis1
2CompletedTreatmentCoronary Artery Disease (CAD)1

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 Solubility0.00611 mg/mLALOGPS
logP2.98ALOGPS
logP3.75Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.46Chemaxon
pKa (Strongest Basic)-5.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.56 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity81.25 m3·mol-1Chemaxon
Polarizability32.27 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-MSsplash10-0006-6291000000-75104617b3d92c0e9739
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mo-0092000000-70d0a16fa508b64c8d32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-0090000000-73ada0431477c2091afa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-4ed3621e1e9213f7fa20
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-5090000000-16b9c427fb150b52ff30
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-6920000000-b6a85fe8a8dd5174028c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ldl-2980000000-18aa93d0c8d13cf43a57
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]-163.81969
predicted
DeepCCS 1.0 (2019)
[M+H]+166.1777
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.12578
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:04 / Updated at February 21, 2021 18:53