5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole
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Identification
- Generic Name
- 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole
- DrugBank Accession Number
- DB08720
- Background
5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole is a solid. This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. This drug is known to target genome polyprotein.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 314.3789
Monoisotopic: 314.16304258 - Chemical Formula
- C18H22N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism 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:10028)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- APD6GOX5WK
- CAS number
- Not Available
- InChI Key
- IWZDYGHUSXWPPM-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3
- IUPAC Name
- 5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole
- SMILES
- CC1=NOC(CCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1
References
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 0.0273 mg/mL ALOGPS logP 3.93 ALOGPS logP 3.26 Chemaxon logS -4.1 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 8 Chemaxon Refractivity 89.04 m3·mol-1 Chemaxon Polarizability 36.29 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 splash10-0159-0098000000-5ccb49d6e8f7fad98dcd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-0094000000-48c6ce769d9018e502d2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0091000000-764c0ed076a0e7715f99 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dr-0092000000-0fe9fe782b89e0db48d4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-5790000000-269e39efedd54e91f230 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05n0-1891000000-3ec210dcc9854d789086 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]- 195.3705643 predictedDarkChem Lite v0.1.0 [M-H]- 182.40262 predictedDeepCCS 1.0 (2019) [M+H]+ 196.2618643 predictedDarkChem Lite v0.1.0 [M+H]+ 184.7606 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.0038643 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.85378 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HRV-14
- Pharmacological action
- Unknown
- General Function
- Structural molecule activity
- Specific 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 en...
- 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