NAV

BLXA4

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

Identification

Generic Name
BLXA4
DrugBank Accession Number
DB12133
Background

BLXA4 has been used in trials studying the treatment of Gingival Inflammation.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 376.493
Monoisotopic: 376.22497413
Chemical Formula
C22H32O5
Synonyms
Not Available
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Cinnamyl alcohols
Sub Class
Not Available
Direct Parent
Cinnamyl alcohols
Alternative Parents
Medium-chain hydroxy acids and derivatives / Styrenes / Medium-chain fatty acids / Hydroxy fatty acids / Unsaturated fatty acids / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Alcohol / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cinnamyl alcohol / Fatty acid / Fatty acyl / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
LXE89WJ787
CAS number
864516-86-9
InChI Key
HEDVTGFTYROYFE-RREUNBNVSA-N
InChI
InChI=1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1
IUPAC Name
(5S,6R,7E)-5,6-dihydroxy-8-{2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]phenyl}oct-7-enoic acid
SMILES
CCCCC[C@@H](O)\C=C\C1=CC=CC=C1\C=C\[C@@H](O)[C@@H](O)CCCC(O)=O

References

General References
Not Available
PubChem Compound
58185197
PubChem Substance
347828431
ChemSpider
52083948

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentGingivitis1

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 Solubility0.0259 mg/mLALOGPS
logP3.62ALOGPS
logP3.81Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.26Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area97.99 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity108.85 m3·mol-1Chemaxon
Polarizability43.44 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0029000000-fefeae763bce7c137467
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0019000000-666f8e4e20448b95b801
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4559000000-a018cd25fc269e7f4731
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-6389000000-a485a7521d3f60a34e21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4m-9232000000-2fbd6d65e5b5cc779de8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-4952000000-2d209a856a451199e8d5
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]-204.87503
predicted
DeepCCS 1.0 (2019)
[M+H]+207.2706
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.42316
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:24 / Updated at June 12, 2020 16:53