5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
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Identification
- Generic Name
- 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
- DrugBank Accession Number
- DB08726
- Background
5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole is a solid. This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Known drug targets of 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole include genome polyprotein.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 342.432
Monoisotopic: 342.194342708 - Chemical Formula
- C20H26N2O3
- Synonyms
- Not Available
- External IDs
- WIN 51,711
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Coxsackievirus A9 (strain Griggs) UGenome polyprotein Not Available Poliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B) UGenome polyprotein Not Available HRV-14 - 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Not Available
- Direct Parent
- Phenol ethers
- Alternative Parents
- Phenoxy compounds / Alkyl aryl ethers / Oxazolines / Isoxazoles / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 1 more
- Substituents
- Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Azole / Ether / Heteroaromatic compound / Hydrocarbon derivative / Isoxazole / Monocyclic benzene moiety / Organic 1,3-dipolar compound show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aromatic ether (CHEBI:3846)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FX8Q9PI4VP
- CAS number
- Not Available
- InChI Key
- FKLJPTJMIBLJAV-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
- IUPAC Name
- 5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole
- SMILES
- CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C06496
- PubChem Compound
- 55717
- PubChem Substance
- 99445197
- ChemSpider
- 50319
- ChEBI
- 3846
- ChEMBL
- CHEMBL283639
- ZINC
- ZINC000001530460
- PDBe Ligand
- W71
- PDB Entries
- 1d4m / 1piv / 2r04 / 3zff / 3zfg / 7ozl
Clinical Trials
- Clinical Trials
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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 0.0129 mg/mL ALOGPS logP 4.73 ALOGPS logP 4.15 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) 3.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 56.85 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 98.24 m3·mol-1 Chemaxon Polarizability 40.53 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9737 Caco-2 permeable - 0.5768 P-glycoprotein substrate Non-substrate 0.661 P-glycoprotein inhibitor I Non-inhibitor 0.7526 P-glycoprotein inhibitor II Non-inhibitor 0.6465 Renal organic cation transporter Inhibitor 0.5339 CYP450 2C9 substrate Non-substrate 0.8306 CYP450 2D6 substrate Non-substrate 0.733 CYP450 3A4 substrate Substrate 0.5595 CYP450 1A2 substrate Inhibitor 0.5321 CYP450 2C9 inhibitor Non-inhibitor 0.6256 CYP450 2D6 inhibitor Non-inhibitor 0.8875 CYP450 2C19 inhibitor Inhibitor 0.6061 CYP450 3A4 inhibitor Non-inhibitor 0.8138 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7872 Ames test AMES toxic 0.51 Carcinogenicity Non-carcinogens 0.7949 Biodegradation Not ready biodegradable 0.9955 Rat acute toxicity 1.6628 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8068 hERG inhibition (predictor II) Non-inhibitor 0.731
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0139000000-fdcc4576b7fcf21a6cf0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-1129000000-7495aba7785b21dcc911 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bud-3389000000-9e651a91952d296d9e1f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-1279000000-331b36dd83317d3e301a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-8975000000-85ff607caebc24b3371c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4m-6955000000-39b1eaaef6fbf1e59698 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]- 207.0963234 predictedDarkChem Lite v0.1.0 [M-H]- 190.90205 predictedDeepCCS 1.0 (2019) [M+H]+ 208.0805234 predictedDarkChem Lite v0.1.0 [M+H]+ 193.26006 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.9907234 predictedDarkChem Lite v0.1.0 [M+Na]+ 199.36827 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Coxsackievirus A9 (strain Griggs)
- Pharmacological action
- Unknown
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3 (By similarity). The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome (By similarity). Capsid protein VP1 mainly forms the vertices of the capsid (By similarity). Capsid protein VP1 interacts with host integrin ITGAV/ITGB6 to provide virion attachment to target host cells (Probable). This attachment induces virion internalization (By similarity). Tyrosine kinases are probably involved in the entry process (By similarity). After binding to its receptor, the capsid undergoes conformational changes (By similarity). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (By similarity). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (By similarity).
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P21404
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 246533.13 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]
2. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Poliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B)
- Pharmacological action
- Unknown
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3 (By similarity). The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome (By similarity). Capsid protein VP1 mainly forms the vertices of the capsid (By similarity). Capsid protein VP1 interacts with host cell receptor PVR to provide virion attachment to target host cells (By similarity). This attachment induces virion internalization predominantly through clathrin- and caveolin-independent endocytosis in Hela cells and through caveolin-mediated endocytosis in brain microvascular endothelial cells (By similarity). Tyrosine kinases are probably involved in the entry process (By similarity). Virus binding to PVR induces increased junctional permeability and rearrangement of junctional proteins (By similarity). Modulation of endothelial tight junctions, as well as cytolytic infection of endothelial cells themselves, may result in loss of endothelial integrity which may help the virus to reach the CNS (By similarity). After binding to its receptor, the capsid undergoes conformational changes (By similarity). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (By similarity). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (By similarity).
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P03302
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 246162.675 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]
3. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HRV-14
- Pharmacological action
- Unknown
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome (By similarity). Capsid protein VP1 mainly forms the vertices of the capsid. Capsid protein VP1 interacts with host ICAM1 to provide virion attachment to target host cells (PubMed:10562537). This attachment induces virion internalization (By similarity). Tyrosine kinases are probably involved in the entry process. After binding to its receptor, the capsid undergoes conformational changes (By similarity). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (Probable). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (PubMed:28696310). After genome has been released, the channel shrinks.
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P03303
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 242989.38 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 21:34 / Updated at June 12, 2020 16:52