Squaric acid dibutyl ester
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Squaric acid dibutyl ester
- DrugBank Accession Number
- DB12223
- Background
Squaric acid dibutyl ester is under investigation in clinical trial NCT01971385 (Safety and Efficacy of Squaric Acid Dibutyl Ester for the Treatment of Herpes Labialis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 226.272
Monoisotopic: 226.12050906 - Chemical Formula
- C12H18O4
- Synonyms
- Squaric acid dibutyl ester
- Squaric acid dibutylester
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 alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Alkyl aryl ethers
- Alternative Parents
- Vinylogous esters / Cyclic ketones / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Aromatic homomonocyclic compound / Cyclic ketone / Hydrocarbon derivative / Organic oxide / Vinylogous ester
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- cyclic ketone, diether (CHEBI:53612)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4RTO57VG65
- CAS number
- 2892-62-8
- InChI Key
- XBRWELTXMQSEIN-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
- IUPAC Name
- dibutoxycyclobut-3-ene-1,2-dione
- SMILES
- CCCCOC1=C(OCCCC)C(=O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 65108
- PubChem Substance
- 347828502
- ChemSpider
- 58618
- ChEBI
- 53612
- ChEMBL
- CHEMBL2435707
- ZINC
- ZINC000001704225
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Prevention Herpes Labialis / HSV 1 2, 3 Recruiting Basic Science Allergic Contact Dermatitis / Dermatitis 1 1 Completed Screening Herpes Labialis / HSV 1 1 Completed Treatment Herpes Labialis 1 1, 2 Completed Prevention Cold Sore / Herpes Labialis 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 0.285 mg/mL ALOGPS logP 2.8 ALOGPS logP 2.64 Chemaxon logS -2.9 ALOGPS pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 52.6 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 62.04 m3·mol-1 Chemaxon Polarizability 25.79 Å3 Chemaxon Number of Rings 1 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 splash10-004l-9610000000-645dff8c9cfb8d55bb9a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-4590000000-37f563180c1d4a7ff7bb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-016s-3930000000-aeba5cec237b261e49e0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9200000000-b5c798ea12dfde99db8d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-2900000000-4af773c8db306825fc99 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-f531c36a637fa1b9643c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-7900000000-6f585a57e2bcc10bc4b2 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]- 159.5711707 predictedDarkChem Lite v0.1.0 [M-H]- 152.36028 predictedDeepCCS 1.0 (2019) [M+H]+ 159.9326707 predictedDarkChem Lite v0.1.0 [M+H]+ 156.37993 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.5394707 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.3829 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:39 / Updated at June 12, 2020 16:53