Atreleuton
Star0
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
- 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
Pharmacology
- Indication
Not Available
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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
- 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 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
- External Links
- PubChem Compound
- 3086671
- PubChem Substance
- 347828945
- ChemSpider
- 2343238
- BindingDB
- 50029781
- ChEMBL
- CHEMBL59356
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Acute Coronary Syndrome (ACS) 1 2 Completed Treatment Atherosclerosis 1 2 Completed Treatment Coronary 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
Property Value Source Water Solubility 0.00611 mg/mL ALOGPS logP 2.98 ALOGPS logP 3.75 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 8.46 Chemaxon pKa (Strongest Basic) -5.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 81.25 m3·mol-1 Chemaxon Polarizability 32.27 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 splash10-0006-6291000000-75104617b3d92c0e9739 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00mo-0092000000-70d0a16fa508b64c8d32 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-0090000000-73ada0431477c2091afa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-4ed3621e1e9213f7fa20 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-5090000000-16b9c427fb150b52ff30 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-6920000000-b6a85fe8a8dd5174028c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ldl-2980000000-18aa93d0c8d13cf43a57 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]- 163.81969 predictedDeepCCS 1.0 (2019) [M+H]+ 166.1777 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.12578 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:04 / Updated at February 21, 2021 18:53