BLXA4
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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
- BLXA4
- DrugBank Accession Number
- DB12133
- Background
BLXA4 has been used in trials studying the treatment of Gingival Inflammation.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 376.493
Monoisotopic: 376.22497413 - Chemical Formula
- C22H32O5
- Synonyms
- Not Available
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
- 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
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1, 2 Completed Treatment Gingivitis 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 0.0259 mg/mL ALOGPS logP 3.62 ALOGPS logP 3.81 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 4.26 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 97.99 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 108.85 m3·mol-1 Chemaxon Polarizability 43.44 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0029000000-fefeae763bce7c137467 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-0019000000-666f8e4e20448b95b801 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-4559000000-a018cd25fc269e7f4731 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-6389000000-a485a7521d3f60a34e21 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4m-9232000000-2fbd6d65e5b5cc779de8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-4952000000-2d209a856a451199e8d5 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]- 204.87503 predictedDeepCCS 1.0 (2019) [M+H]+ 207.2706 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.42316 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:24 / Updated at June 12, 2020 16:53