5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole
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Identification
- Generic Name
- 5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole
- DrugBank Accession Number
- DB08721
- Background
5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) 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-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole targets the protein genome polyprotein.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 473.347
Monoisotopic: 472.116791988 - Chemical Formula
- C21H26Cl2N2O6
- 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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Dichlorobenzenes
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Aryl chlorides / Heteroaromatic compounds / Isoxazoles / Oxazolines / Propargyl-type 1,3-dipolar organic compounds / Acetals / Azacyclic compounds show 6 more
- Substituents
- 1,3-dichlorobenzene / Acetal / Alcohol / Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Ether show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aromatic ether (CHEBI:47729)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JLSNWEWWUSOSMP-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
- IUPAC Name
- 2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-1,2-oxazol-3-yl)methoxy]methoxy}ethan-1-ol
- SMILES
- OCCOCOCC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C06491
- PubChem Compound
- 441047
- PubChem Substance
- 99445192
- ChemSpider
- 389866
- ChEMBL
- CHEMBL6448
- ZINC
- ZINC000004097170
- PDBe Ligand
- W42
- PDB Entries
- 1r08
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 0.0297 mg/mL ALOGPS logP 3.97 ALOGPS logP 3.66 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) 2.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 95.54 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 117.24 m3·mol-1 Chemaxon Polarizability 50.29 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 + 0.9726 Blood Brain Barrier + 0.8739 Caco-2 permeable - 0.5858 P-glycoprotein substrate Non-substrate 0.6017 P-glycoprotein inhibitor I Non-inhibitor 0.6802 P-glycoprotein inhibitor II Non-inhibitor 0.6525 Renal organic cation transporter Non-inhibitor 0.6378 CYP450 2C9 substrate Non-substrate 0.8596 CYP450 2D6 substrate Non-substrate 0.7706 CYP450 3A4 substrate Substrate 0.5417 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.6296 CYP450 2D6 inhibitor Non-inhibitor 0.7082 CYP450 2C19 inhibitor Non-inhibitor 0.5494 CYP450 3A4 inhibitor Inhibitor 0.5597 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6296 Ames test Non AMES toxic 0.5377 Carcinogenicity Non-carcinogens 0.784 Biodegradation Not ready biodegradable 0.9819 Rat acute toxicity 2.4971 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.882 hERG inhibition (predictor II) Non-inhibitor 0.6103
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ff0-0309400000-5c9a23d66a0ef2cdc752 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-05fv-6006900000-3a859feb5ac90084d430 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0408900000-d91db3acfe56e9b12817 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9002000000-ad315f979d1707720d7a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lu-8907200000-ec5f4d6e17f19b94d8a0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2819400000-55addd1eadc16e4abbfa 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]- 209.6425 predictedDeepCCS 1.0 (2019) [M+H]+ 212.99214 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.8072 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