5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole

Identification

Generic Name
5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole
DrugBank Accession Number
DB08724
Background

5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-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. This medication is known to target genome polyprotein.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 328.4055
Monoisotopic: 328.178692644
Chemical Formula
C19H24N2O3
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
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UXIYKMARWUSIKU-HNNXBMFYSA-N
InChI
InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1
IUPAC Name
3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)-1,2-oxazole
SMILES
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCC2=CC(C)=NO2)C=C1

References

General References
Not Available
PubChem Compound
5289566
PubChem Substance
99445195
ChemSpider
4451504
ChEMBL
CHEMBL165024
ZINC
ZINC000001530456
PDBe Ligand
W56
PDB Entries
2rs5

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 Solubility0.0219 mg/mLALOGPS
logP4.54ALOGPS
logP3.67Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)3.73Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.85 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity93.45 m3·mol-1Chemaxon
Polarizability38.35 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+0.9645
Caco-2 permeable-0.5715
P-glycoprotein substrateNon-substrate0.7139
P-glycoprotein inhibitor INon-inhibitor0.7822
P-glycoprotein inhibitor IINon-inhibitor0.6326
Renal organic cation transporterNon-inhibitor0.6019
CYP450 2C9 substrateNon-substrate0.8486
CYP450 2D6 substrateNon-substrate0.7408
CYP450 3A4 substrateSubstrate0.6047
CYP450 1A2 substrateNon-inhibitor0.5827
CYP450 2C9 inhibitorNon-inhibitor0.6455
CYP450 2D6 inhibitorNon-inhibitor0.9078
CYP450 2C19 inhibitorInhibitor0.571
CYP450 3A4 inhibitorNon-inhibitor0.8192
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6277
Ames testNon AMES toxic0.5116
CarcinogenicityNon-carcinogens0.7692
BiodegradationNot ready biodegradable0.997
Rat acute toxicity1.8974 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8798
hERG inhibition (predictor II)Non-inhibitor0.8194
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/MSsplash10-004j-0079000000-cdedee082e6ef68f813d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ba-0196000000-ef7c3c4fcef2ac284953
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03mu-0094000000-43b508ba2e58b2602574
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-0093000000-bd430b3a6b576f2ee5d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7c-1591000000-1b835cb57506cd6793de
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056s-4981000000-0c6a08f5e3997d888d77
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]-181.87892
predicted
DeepCCS 1.0 (2019)
[M+H]+184.23692
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.94246
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