Squaric acid dibutyl ester

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
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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 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
PubChem Compound
65108
PubChem Substance
347828502
ChemSpider
58618
ChEBI
53612
ChEMBL
CHEMBL2435707
ZINC
ZINC000001704225

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedPreventionHerpes Labialis / HSV1
2, 3RecruitingBasic ScienceAllergic Contact Dermatitis / Dermatitis1
1CompletedScreeningHerpes Labialis / HSV1
1CompletedTreatmentHerpes Labialis1
1, 2CompletedPreventionCold Sore / Herpes Labialis1

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 Solubility0.285 mg/mLALOGPS
logP2.8ALOGPS
logP2.64Chemaxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area52.6 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity62.04 m3·mol-1Chemaxon
Polarizability25.79 Å3Chemaxon
Number of Rings1Chemaxon
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-MSsplash10-004l-9610000000-645dff8c9cfb8d55bb9a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-4590000000-37f563180c1d4a7ff7bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016s-3930000000-aeba5cec237b261e49e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9200000000-b5c798ea12dfde99db8d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-2900000000-4af773c8db306825fc99
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-f531c36a637fa1b9643c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-7900000000-6f585a57e2bcc10bc4b2
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]-159.5711707
predicted
DarkChem Lite v0.1.0
[M-H]-152.36028
predicted
DeepCCS 1.0 (2019)
[M+H]+159.9326707
predicted
DarkChem Lite v0.1.0
[M+H]+156.37993
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.5394707
predicted
DarkChem Lite v0.1.0
[M+Na]+165.3829
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:39 / Updated at June 12, 2020 16:53