NAV

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

Identification

Generic Name
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL
DrugBank Accession Number
DB08714
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 327.3809
Monoisotopic: 327.169524941
Chemical Formula
C17H21N5O2
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 phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Tetrazoles
Direct Parent
Phenyltetrazoles and derivatives
Alternative Parents
m-Xylenes / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 1 more
Substituents
Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Isoxazole / M-xylene / Monocyclic benzene moiety
show 10 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
A5HE3QC9H5
CAS number
Not Available
InChI Key
DRCNRTRGWUYJBH-UHFFFAOYSA-N
InChI
InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
IUPAC Name
2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-1,2,3,4-tetrazole
SMILES
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)N2N=NC(C)=N2)=C1

References

General References
Not Available
PubChem Compound
448137
PubChem Substance
99445185
ChemSpider
395036
ZINC
ZINC000006521985
PDBe Ligand
W02
PDB Entries
1qjx

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 Solubility0.106 mg/mLALOGPS
logP3.05ALOGPS
logP3.38Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)1.64Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area78.86 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity104.21 m3·mol-1Chemaxon
Polarizability36.84 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+0.993
Caco-2 permeable+0.5188
P-glycoprotein substrateNon-substrate0.8189
P-glycoprotein inhibitor INon-inhibitor0.6349
P-glycoprotein inhibitor IIInhibitor0.6218
Renal organic cation transporterNon-inhibitor0.7951
CYP450 2C9 substrateNon-substrate0.7727
CYP450 2D6 substrateNon-substrate0.813
CYP450 3A4 substrateSubstrate0.6043
CYP450 1A2 substrateInhibitor0.7605
CYP450 2C9 inhibitorNon-inhibitor0.5167
CYP450 2D6 inhibitorNon-inhibitor0.8257
CYP450 2C19 inhibitorInhibitor0.7429
CYP450 3A4 inhibitorNon-inhibitor0.6509
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.791
Ames testAMES toxic0.5328
CarcinogenicityNon-carcinogens0.8293
BiodegradationNot ready biodegradable0.8879
Rat acute toxicity2.4710 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.7873
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udj-5491000000-93050dd2b004c015b434
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01xw-7988000000-49ba795673fa3d0eae80
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0avi-0096000000-62a9604858c65f67a271
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ukc-4390000000-378aa4e793151a5a0baf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1982000000-a2ee3dd0950a39ba3ff1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ll3-1390000000-a3e4b5b8f38b50758951
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0c00-0953000000-af79d85aaad4fe1f949a
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]-184.47359
predicted
DeepCCS 1.0 (2019)
[M+H]+186.83156
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.10626
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