NAV

5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole

Identification

Generic Name
5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
DrugBank Accession Number
DB08726
Background

5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-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. Known drug targets of 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole include genome polyprotein.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 342.432
Monoisotopic: 342.194342708
Chemical Formula
C20H26N2O3
Synonyms
Not Available
External IDs
  • WIN 51,711
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableCoxsackievirus A9 (strain Griggs)
UGenome polyproteinNot AvailablePoliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B)
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:3846)
Affected organisms
Not Available

Chemical Identifiers

UNII
FX8Q9PI4VP
CAS number
Not Available
InChI Key
FKLJPTJMIBLJAV-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
IUPAC Name
5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole
SMILES
CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

References

General References
Not Available
KEGG Compound
C06496
PubChem Compound
55717
PubChem Substance
99445197
ChemSpider
50319
ChEBI
3846
ChEMBL
CHEMBL283639
ZINC
ZINC000001530460
PDBe Ligand
W71
PDB Entries
1d4m / 1piv / 2r04 / 3zff / 3zfg / 7ozl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0129 mg/mLALOGPS
logP4.73ALOGPS
logP4.15Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)3.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.85 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity98.24 m3·mol-1Chemaxon
Polarizability40.53 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/MSsplash10-01ox-0139000000-fdcc4576b7fcf21a6cf0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-1129000000-7495aba7785b21dcc911
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bud-3389000000-9e651a91952d296d9e1f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-1279000000-331b36dd83317d3e301a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-8975000000-85ff607caebc24b3371c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4m-6955000000-39b1eaaef6fbf1e59698
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]-207.0963234
predicted
DarkChem Lite v0.1.0
[M-H]-190.90205
predicted
DeepCCS 1.0 (2019)
[M+H]+208.0805234
predicted
DarkChem Lite v0.1.0
[M+H]+193.26006
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.9907234
predicted
DarkChem Lite v0.1.0
[M+Na]+199.36827
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Genome polyprotein
Kind
Protein
Organism
Coxsackievirus A9 (strain Griggs)
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
P21404
Uniprot Name
Genome polyprotein
Molecular Weight
246533.13 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]
Details2. Genome polyprotein
Kind
Protein
Organism
Poliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B)
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
P03302
Uniprot Name
Genome polyprotein
Molecular Weight
246162.675 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]
Details3. Genome 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
  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