3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole
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Identification
- Generic Name
- 3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole
- DrugBank Accession Number
- DB08727
- Background
3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole is a solid. This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole is known to target genome polyprotein.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 356.4586
Monoisotopic: 356.209992772 - Chemical Formula
- C21H28N2O3
- 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
- 98524-87-9
- InChI Key
- NEAZMARKCJKUMF-QGZVFWFLSA-N
- InChI
- InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1
- IUPAC Name
- 3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole
- SMILES
- C[C@@H]1COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5272139
- PubChem Substance
- 99445198
- ChemSpider
- 4436876
- ChEMBL
- CHEMBL55483
- PDBe Ligand
- W8R
- PDB Entries
- 2rr1
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 0.00985 mg/mL ALOGPS logP 5.15 ALOGPS logP 4.56 Chemaxon logS -4.6 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 10 Chemaxon Refractivity 102.66 m3·mol-1 Chemaxon Polarizability 42.67 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 splash10-0ab9-1029000000-5a6ab7aeb7d4f17fc014 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0009000000-d289e4dde9eec819a9d7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1049000000-6ad53c01a068eb95468c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0l6u-1119000000-b9487946a58f8fb8e958 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-3914000000-ef4dfe129db7f000f42b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ed-4839000000-d60d68ab40378bdc977c 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]- 212.9493381 predictedDarkChem Lite v0.1.0 [M-H]- 189.76448 predictedDeepCCS 1.0 (2019) [M+H]+ 213.7694381 predictedDarkChem Lite v0.1.0 [M+H]+ 192.12248 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.9701381 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.63268 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