5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

Identification

Generic Name
5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
DrugBank Accession Number
DB08719
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 348.824
Monoisotopic: 348.124070255
Chemical Formula
C18H21ClN2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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 / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Oxazolines / Isoxazoles / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Azacyclic compounds
show 4 more
Substituents
Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Chlorobenzene / Ether / Halobenzene / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monochlorobenzenes, isoxazoles (CHEBI:47727)
Affected organisms
Not Available

Chemical Identifiers

UNII
IVZ08DAW25
CAS number
Not Available
InChI Key
FCSKOFQQCWLGMV-UHFFFAOYSA-N
InChI
InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
IUPAC Name
5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole
SMILES
CC1=NOC(CCCCCOC2=CC=C(C=C2Cl)C2=NCCO2)=C1

References

General References
Not Available
KEGG Compound
C06489
PubChem Compound
1788
PubChem Substance
99445190
ChemSpider
1722
ChEBI
47727
ChEMBL
CHEMBL6444
PDBe Ligand
W33
PDB Entries
2r07

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 Solubility0.0172 mg/mLALOGPS
logP4.48ALOGPS
logP3.86Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)3.29Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.85 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity93.84 m3·mol-1Chemaxon
Polarizability38.42 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+0.9711
Caco-2 permeable-0.5227
P-glycoprotein substrateNon-substrate0.6617
P-glycoprotein inhibitor INon-inhibitor0.6915
P-glycoprotein inhibitor IINon-inhibitor0.5941
Renal organic cation transporterInhibitor0.5334
CYP450 2C9 substrateNon-substrate0.8252
CYP450 2D6 substrateNon-substrate0.741
CYP450 3A4 substrateSubstrate0.6479
CYP450 1A2 substrateInhibitor0.7353
CYP450 2C9 inhibitorInhibitor0.5725
CYP450 2D6 inhibitorNon-inhibitor0.7993
CYP450 2C19 inhibitorInhibitor0.7916
CYP450 3A4 inhibitorNon-inhibitor0.6352
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.898
Ames testNon AMES toxic0.5767
CarcinogenicityNon-carcinogens0.7418
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2433 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7516
hERG inhibition (predictor II)Non-inhibitor0.5251
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/MSsplash10-00kb-0109000000-1c822dd86cd8fde51056
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-0069000000-fb6fb4ba519400b87970
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-1629000000-d23ca2acb49534ce58c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0198000000-67f3c447bb69e0921c76
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0659000000-bf5c0902025a8912e49f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01di-5295000000-847c36e8b3a984e91084
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]-184.32338
predicted
DeepCCS 1.0 (2019)
[M+H]+186.68138
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.77452
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