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

Identification

Generic Name
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
DrugBank Accession Number
DB08713
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 327.3809
Monoisotopic: 327.169524941
Chemical Formula
C17H21N5O2
Synonyms
Not Available

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
Not Available
CAS number
Not Available
InChI Key
RVZKQTQAFHEOKT-UHFFFAOYSA-N
InChI
InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
IUPAC Name
5-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
SMILES
CN1N=NC(=N1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

References

General References
Not Available
PubChem Compound
1498
PubChem Substance
99445184
ChemSpider
1453
ChEMBL
CHEMBL82304
ZINC
ZINC000003590249
PDBe Ligand
W01
PDB Entries
1qju

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 Solubility0.105 mg/mLALOGPS
logP3.05ALOGPS
logP3.81Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)1.64Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area78.86 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity115.22 m3·mol-1Chemaxon
Polarizability36.82 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+0.9869
Caco-2 permeable+0.5283
P-glycoprotein substrateNon-substrate0.7922
P-glycoprotein inhibitor INon-inhibitor0.7457
P-glycoprotein inhibitor IINon-inhibitor0.6384
Renal organic cation transporterNon-inhibitor0.7158
CYP450 2C9 substrateNon-substrate0.79
CYP450 2D6 substrateNon-substrate0.7856
CYP450 3A4 substrateSubstrate0.5987
CYP450 1A2 substrateInhibitor0.6413
CYP450 2C9 inhibitorNon-inhibitor0.6108
CYP450 2D6 inhibitorNon-inhibitor0.8545
CYP450 2C19 inhibitorInhibitor0.6631
CYP450 3A4 inhibitorNon-inhibitor0.8722
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5858
Ames testNon AMES toxic0.5092
CarcinogenicityNon-carcinogens0.8743
BiodegradationNot ready biodegradable0.6809
Rat acute toxicity2.5200 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5694
hERG inhibition (predictor II)Non-inhibitor0.7883
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/MSsplash10-01vn-9634000000-2aefe601af8d35033057
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0q29-0095000000-8bc3c056a67f29f2eae7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0290000000-f86e0e4dc3469fde6b15
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bti-7694000000-4f1e673a52be287c9a6a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06y9-0961000000-7e7451d48a82fd38d5a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gi0-0190000000-7443470951b17e4597b7
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]-179.09894
predicted
DeepCCS 1.0 (2019)
[M+H]+181.45692
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.46588
predicted
DeepCCS 1.0 (2019)

Targets

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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