NAV

2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL

Identification

Generic Name
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL
DrugBank Accession Number
DB08715
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 326.3896
Monoisotopic: 326.16304258
Chemical Formula
C19H22N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableHRV-16
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 phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxazoles
Direct Parent
Phenyl-1,3-oxazoles
Alternative Parents
m-Xylenes / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / 2,4-disubstituted oxazoles / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 2 more
Substituents
2,4-disubstituted 1,3-oxazole / Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Isoxazole / M-xylene
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
SLPKYEWAKMNCPT-UHFFFAOYSA-N
InChI
InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3
IUPAC Name
4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole
SMILES
CC1=NC(=CO1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

References

General References
Not Available
PubChem Compound
448138
PubChem Substance
99445186
ChemSpider
395037
ZINC
ZINC000006521984
PDBe Ligand
W03
PDB Entries
1qjy

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 Solubility0.0259 mg/mLALOGPS
logP4.46ALOGPS
logP3.66Chemaxon
logS-4.1ALOGPS
pKa (Strongest Basic)1.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area61.29 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity92.55 m3·mol-1Chemaxon
Polarizability37.69 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+0.9825
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.839
P-glycoprotein inhibitor INon-inhibitor0.8107
P-glycoprotein inhibitor IINon-inhibitor0.6407
Renal organic cation transporterNon-inhibitor0.8687
CYP450 2C9 substrateNon-substrate0.8294
CYP450 2D6 substrateNon-substrate0.7551
CYP450 3A4 substrateSubstrate0.6206
CYP450 1A2 substrateInhibitor0.7551
CYP450 2C9 inhibitorNon-inhibitor0.5754
CYP450 2D6 inhibitorNon-inhibitor0.9311
CYP450 2C19 inhibitorInhibitor0.7466
CYP450 3A4 inhibitorNon-inhibitor0.6548
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7625
Ames testNon AMES toxic0.5558
CarcinogenicityNon-carcinogens0.8468
BiodegradationNot ready biodegradable0.8872
Rat acute toxicity2.1001 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9463
hERG inhibition (predictor II)Non-inhibitor0.8431
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/MSsplash10-00fv-6945000000-aff953a5c9fd24689b43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pvi-0095000000-072d3b5da050938ac6d4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1290000000-08de54b03e2f86c7babc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-054x-6966000000-802696e04ed791d112ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0792000000-a6cea4302ff08e00b63a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-b6ad78a858d617d6e96c
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]-183.08621
predicted
DeepCCS 1.0 (2019)
[M+H]+185.4442
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.77019
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Genome polyprotein
Kind
Protein
Organism
HRV-16
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
Q82122
Uniprot Name
Genome polyprotein
Molecular Weight
242242.05 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