5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole

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
TargetActionsOrganism
UGenome polyproteinNot AvailableHRV-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
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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
KEGG Compound
C06491
PubChem Compound
441047
PubChem Substance
99445192
ChemSpider
389866
ChEMBL
CHEMBL6448
ZINC
ZINC000004097170
PDBe Ligand
W42
PDB Entries
1r08

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
PropertyValueSource
Water Solubility0.0297 mg/mLALOGPS
logP3.97ALOGPS
logP3.66Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)2.73Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area95.54 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity117.24 m3·mol-1Chemaxon
Polarizability50.29 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9726
Blood Brain Barrier+0.8739
Caco-2 permeable-0.5858
P-glycoprotein substrateNon-substrate0.6017
P-glycoprotein inhibitor INon-inhibitor0.6802
P-glycoprotein inhibitor IINon-inhibitor0.6525
Renal organic cation transporterNon-inhibitor0.6378
CYP450 2C9 substrateNon-substrate0.8596
CYP450 2D6 substrateNon-substrate0.7706
CYP450 3A4 substrateSubstrate0.5417
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.6296
CYP450 2D6 inhibitorNon-inhibitor0.7082
CYP450 2C19 inhibitorNon-inhibitor0.5494
CYP450 3A4 inhibitorInhibitor0.5597
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6296
Ames testNon AMES toxic0.5377
CarcinogenicityNon-carcinogens0.784
BiodegradationNot ready biodegradable0.9819
Rat acute toxicity2.4971 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.882
hERG inhibition (predictor II)Non-inhibitor0.6103
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ff0-0309400000-5c9a23d66a0ef2cdc752
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fv-6006900000-3a859feb5ac90084d430
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0408900000-d91db3acfe56e9b12817
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9002000000-ad315f979d1707720d7a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lu-8907200000-ec5f4d6e17f19b94d8a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2819400000-55addd1eadc16e4abbfa
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.6425
predicted
DeepCCS 1.0 (2019)
[M+H]+212.99214
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.8072
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. 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