5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
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Identification
- Generic Name
- 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
- DrugBank Accession Number
- DB08724
- Background
5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-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. This medication is known to target genome polyprotein.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 328.4055
Monoisotopic: 328.178692644 - Chemical Formula
- C19H24N2O3
- 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
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UXIYKMARWUSIKU-HNNXBMFYSA-N
- InChI
- InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1
- IUPAC Name
- 3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)-1,2-oxazole
- SMILES
- [H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCC2=CC(C)=NO2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289566
- PubChem Substance
- 99445195
- ChemSpider
- 4451504
- ChEMBL
- CHEMBL165024
- ZINC
- ZINC000001530456
- PDBe Ligand
- W56
- PDB Entries
- 2rs5
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 0.0219 mg/mL ALOGPS logP 4.54 ALOGPS logP 3.67 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 3.73 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 93.45 m3·mol-1 Chemaxon Polarizability 38.35 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 + 0.9645 Caco-2 permeable - 0.5715 P-glycoprotein substrate Non-substrate 0.7139 P-glycoprotein inhibitor I Non-inhibitor 0.7822 P-glycoprotein inhibitor II Non-inhibitor 0.6326 Renal organic cation transporter Non-inhibitor 0.6019 CYP450 2C9 substrate Non-substrate 0.8486 CYP450 2D6 substrate Non-substrate 0.7408 CYP450 3A4 substrate Substrate 0.6047 CYP450 1A2 substrate Non-inhibitor 0.5827 CYP450 2C9 inhibitor Non-inhibitor 0.6455 CYP450 2D6 inhibitor Non-inhibitor 0.9078 CYP450 2C19 inhibitor Inhibitor 0.571 CYP450 3A4 inhibitor Non-inhibitor 0.8192 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6277 Ames test Non AMES toxic 0.5116 Carcinogenicity Non-carcinogens 0.7692 Biodegradation Not ready biodegradable 0.997 Rat acute toxicity 1.8974 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8798 hERG inhibition (predictor II) Non-inhibitor 0.8194
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0079000000-cdedee082e6ef68f813d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00ba-0196000000-ef7c3c4fcef2ac284953 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03mu-0094000000-43b508ba2e58b2602574 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004r-0093000000-bd430b3a6b576f2ee5d7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7c-1591000000-1b835cb57506cd6793de Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056s-4981000000-0c6a08f5e3997d888d77 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]- 181.87892 predictedDeepCCS 1.0 (2019) [M+H]+ 184.23692 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.94246 predictedDeepCCS 1.0 (2019)
Targets
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1. 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