(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
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Identification
- Generic Name
- (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
- DrugBank Accession Number
- DB08492
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 256.3395
Monoisotopic: 256.146329884 - Chemical Formula
- C17H20O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UArachidonate 15-lipoxygenase Not Available Humans - 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 cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Cinnamic acids
- Direct Parent
- Cinnamic acids
- Alternative Parents
- Styrenes / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cinnamic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KRDSGPLHVQJFLM-BUHFOSPRSA-N
- InChI
- InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
- IUPAC Name
- (2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid
- SMILES
- CCCCCCC#CC1=CC=CC=C1\C=C\C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10308106
- PubChem Substance
- 99444963
- ChemSpider
- 8483572
- ZINC
- ZINC000016052338
- PDBe Ligand
- RS7
- PDB Entries
- 1lox / 2p0m
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00187 mg/mL ALOGPS logP 5.09 ALOGPS logP 5.35 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 3.88 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 76.74 m3·mol-1 Chemaxon Polarizability 30.78 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9941 Blood Brain Barrier + 0.9392 Caco-2 permeable + 0.8381 P-glycoprotein substrate Non-substrate 0.603 P-glycoprotein inhibitor I Non-inhibitor 0.9309 P-glycoprotein inhibitor II Non-inhibitor 0.8627 Renal organic cation transporter Non-inhibitor 0.9033 CYP450 2C9 substrate Non-substrate 0.7202 CYP450 2D6 substrate Non-substrate 0.8862 CYP450 3A4 substrate Non-substrate 0.6854 CYP450 1A2 substrate Inhibitor 0.5935 CYP450 2C9 inhibitor Non-inhibitor 0.8509 CYP450 2D6 inhibitor Non-inhibitor 0.9086 CYP450 2C19 inhibitor Non-inhibitor 0.7846 CYP450 3A4 inhibitor Non-inhibitor 0.83 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7221 Ames test Non AMES toxic 0.9406 Carcinogenicity Non-carcinogens 0.7579 Biodegradation Not ready biodegradable 0.6637 Rat acute toxicity 2.3625 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8682 hERG inhibition (predictor II) Non-inhibitor 0.8949
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054o-9250000000-e4b7b8b2f1fb6899280a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0adr-3980000000-4d46544c278e54a344ac Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-0090000000-43471ca0d9b42e8dd0f9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-3940000000-039485f7ec34db99b5bf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01b9-2930000000-07ae27f5c3fb23fc1af5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0zi0-0900000000-2e4f3660635ecd62241f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0900000000-faba61a6686fd7e624db 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]- 162.77148 predictedDeepCCS 1.0 (2019) [M+H]+ 165.1295 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.38686 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsArachidonate 15-lipoxygenase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphatidylinositol-4,5-bisphosphate binding
- Specific Function
- Non-heme iron-containing dioxygenase that catalyzes the stereo-specific peroxidation of free and esterified polyunsaturated fatty acids generating a spectrum of bioactive lipid mediators. Converts ...
- Gene Name
- ALOX15
- Uniprot ID
- P16050
- Uniprot Name
- Arachidonate 15-lipoxygenase
- Molecular Weight
- 74803.795 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52