5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
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Identification
- Generic Name
- 5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
- DrugBank Accession Number
- DB08722
- Background
5-(7-(6-chloro-4-(5-hydro-4-methyl-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. 5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole targets the protein genome polyprotein.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 390.904
Monoisotopic: 390.171020447 - Chemical Formula
- C21H27ClN2O3
- 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 / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Oxazolines / Isoxazoles / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Azacyclic compounds show 4 more
- Substituents
- Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Chlorobenzene / Ether / Halobenzene / Heteroaromatic compound show 17 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
- WOJFAPUTPSWFLJ-INIZCTEOSA-N
- InChI
- InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1
- IUPAC Name
- 5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole
- SMILES
- [H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C(Cl)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289564
- PubChem Substance
- 99445193
- ChemSpider
- 4451502
- ChEMBL
- CHEMBL167874
- ZINC
- ZINC000001530453
- PDBe Ligand
- W43
- PDB Entries
- 2rm2
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 0.00716 mg/mL ALOGPS logP 5.66 ALOGPS logP 5.17 Chemaxon logS -4.7 ALOGPS pKa (Strongest Basic) 3.06 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 107.46 m3·mol-1 Chemaxon Polarizability 44.71 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No 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 + 0.9595 Caco-2 permeable - 0.5318 P-glycoprotein substrate Non-substrate 0.7141 P-glycoprotein inhibitor I Non-inhibitor 0.7493 P-glycoprotein inhibitor II Non-inhibitor 0.565 Renal organic cation transporter Non-inhibitor 0.6009 CYP450 2C9 substrate Non-substrate 0.8435 CYP450 2D6 substrate Non-substrate 0.7499 CYP450 3A4 substrate Substrate 0.6808 CYP450 1A2 substrate Inhibitor 0.645 CYP450 2C9 inhibitor Inhibitor 0.5282 CYP450 2D6 inhibitor Non-inhibitor 0.8479 CYP450 2C19 inhibitor Inhibitor 0.7583 CYP450 3A4 inhibitor Non-inhibitor 0.6922 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8005 Ames test Non AMES toxic 0.5822 Carcinogenicity Non-carcinogens 0.7069 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2888 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.842 hERG inhibition (predictor II) Non-inhibitor 0.6574
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0536-1109000000-99a1ca92185ade2f4908 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1009000000-3045162382984b95d5f2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-2209000000-574ac452c55fbc086dd1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0541-0009000000-ad174cfd7d0805219e4f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0btd-3539000000-07a3c765aa074c29f3ea Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2419000000-9d752f6b9717c074bd47 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]- 194.46196 predictedDeepCCS 1.0 (2019) [M+H]+ 196.81999 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.5421 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