(S)-5-(7-(4-(4-Ethyl-4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole

Identification

Generic Name
(S)-5-(7-(4-(4-Ethyl-4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
DrugBank Accession Number
DB08725
Background

(S)-5-(7-(4-(4-Ethyl-4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole is a solid. This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. This substance targets the protein genome polyprotein.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 370.4852
Monoisotopic: 370.225642836
Chemical Formula
C22H30N2O3
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 / 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
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
112270-39-0
InChI Key
PZDSRPCFNWOUFP-IBGZPJMESA-N
InChI
InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
IUPAC Name
5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole
SMILES
CC[C@H]1COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C=C1

References

General References
Not Available
PubChem Compound
3082640
PubChem Substance
99445196
ChemSpider
2340028
ChEMBL
CHEMBL24787
PDBe Ligand
W59
PDB Entries
2rs3

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 Solubility0.00771 mg/mLALOGPS
logP5.68ALOGPS
logP5.09Chemaxon
logS-4.7ALOGPS
pKa (Strongest Basic)3.72Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.85 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity107.18 m3·mol-1Chemaxon
Polarizability44.57 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9578
Caco-2 permeable-0.5691
P-glycoprotein substrateNon-substrate0.6312
P-glycoprotein inhibitor INon-inhibitor0.7809
P-glycoprotein inhibitor IINon-inhibitor0.8472
Renal organic cation transporterNon-inhibitor0.5974
CYP450 2C9 substrateNon-substrate0.8532
CYP450 2D6 substrateNon-substrate0.7466
CYP450 3A4 substrateSubstrate0.5672
CYP450 1A2 substrateInhibitor0.5637
CYP450 2C9 inhibitorNon-inhibitor0.5947
CYP450 2D6 inhibitorNon-inhibitor0.8931
CYP450 2C19 inhibitorInhibitor0.538
CYP450 3A4 inhibitorNon-inhibitor0.8047
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.72
Ames testNon AMES toxic0.5434
CarcinogenicityNon-carcinogens0.7272
BiodegradationNot ready biodegradable0.9968
Rat acute toxicity2.0361 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9077
hERG inhibition (predictor II)Non-inhibitor0.7792
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/MSsplash10-00di-0029000000-fc3e4dd3b58480b3e2a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-e0a0b704c26b4e718b97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fy9-0129000000-3f703bfd0ef76c24aeb3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1109000000-46c7c1639cefc7bfb166
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-4393000000-74cd1cf23dea08444fe7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-022l-1902000000-5e999c214141631f2e39
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]-217.2855065
predicted
DarkChem Lite v0.1.0
[M-H]-194.13896
predicted
DeepCCS 1.0 (2019)
[M+H]+218.4744065
predicted
DarkChem Lite v0.1.0
[M+H]+196.49696
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.19057
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