5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole

Identification

Generic Name
5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole
DrugBank Accession Number
DB08720
Background

5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole is a solid. This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. This drug is known to target genome polyprotein.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 314.3789
Monoisotopic: 314.16304258
Chemical Formula
C18H22N2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 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
aromatic ether (CHEBI:10028)
Affected organisms
Not Available

Chemical Identifiers

UNII
APD6GOX5WK
CAS number
Not Available
InChI Key
IWZDYGHUSXWPPM-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3
IUPAC Name
5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole
SMILES
CC1=NOC(CCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

References

General References
Not Available
KEGG Compound
C06490
PubChem Compound
1786
PubChem Substance
99445191
ChemSpider
1720
ChEBI
10028
ChEMBL
CHEMBL266800
PDBe Ligand
W35
PDB Entries
1ruc / 1rue / 1rug / 2r06

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 Solubility0.0273 mg/mLALOGPS
logP3.93ALOGPS
logP3.26Chemaxon
logS-4.1ALOGPS
pKa (Strongest Basic)3.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.85 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity89.04 m3·mol-1Chemaxon
Polarizability36.29 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9737
Caco-2 permeable-0.5768
P-glycoprotein substrateNon-substrate0.661
P-glycoprotein inhibitor INon-inhibitor0.7526
P-glycoprotein inhibitor IINon-inhibitor0.6465
Renal organic cation transporterInhibitor0.5339
CYP450 2C9 substrateNon-substrate0.8306
CYP450 2D6 substrateNon-substrate0.733
CYP450 3A4 substrateSubstrate0.5595
CYP450 1A2 substrateInhibitor0.5321
CYP450 2C9 inhibitorNon-inhibitor0.6256
CYP450 2D6 inhibitorNon-inhibitor0.8875
CYP450 2C19 inhibitorInhibitor0.6061
CYP450 3A4 inhibitorNon-inhibitor0.8138
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7872
Ames testAMES toxic0.51
CarcinogenicityNon-carcinogens0.7949
BiodegradationNot ready biodegradable0.9955
Rat acute toxicity1.6628 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8068
hERG inhibition (predictor II)Non-inhibitor0.731
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/MSsplash10-0159-0098000000-5ccb49d6e8f7fad98dcd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-0094000000-48c6ce769d9018e502d2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0091000000-764c0ed076a0e7715f99
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-0092000000-0fe9fe782b89e0db48d4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5790000000-269e39efedd54e91f230
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n0-1891000000-3ec210dcc9854d789086
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]-195.3705643
predicted
DarkChem Lite v0.1.0
[M-H]-182.40262
predicted
DeepCCS 1.0 (2019)
[M+H]+196.2618643
predicted
DarkChem Lite v0.1.0
[M+H]+184.7606
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.0038643
predicted
DarkChem Lite v0.1.0
[M+Na]+190.85378
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