5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole

Identification

Generic Name
5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole
DrugBank Accession Number
DB08728
Background

5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole is a solid. This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Known drug targets of 5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole include genome polyprotein.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 355.216
Monoisotopic: 354.053797802
Chemical Formula
C16H16Cl2N2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableHRV-14
UGenome polyproteinNot AvailableHRV-1A
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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Dichlorobenzenes
Alternative Parents
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Aryl chlorides / Oxazolines / Isoxazoles / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Azacyclic compounds
show 4 more
Substituents
1,3-dichlorobenzene / Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aromatic ether (CHEBI:47732)
Affected organisms
Not Available

Chemical Identifiers

UNII
TVM6INF0BB
CAS number
Not Available
InChI Key
TUGBWRGTMLOFAX-UHFFFAOYSA-N
InChI
InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3
IUPAC Name
5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole
SMILES
CC1=NOC(CCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

References

General References
Not Available
KEGG Compound
C06499
PubChem Compound
129539
PubChem Substance
99445199
ChemSpider
114711
ChEMBL
CHEMBL143305
PDBe Ligand
W91
PDB Entries
2hwb / 2hwd

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 Solubility0.0212 mg/mLALOGPS
logP4.24ALOGPS
logP3.58Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)2.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.85 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity89.44 m3·mol-1Chemaxon
Polarizability36.32 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+0.9726
Caco-2 permeable-0.5218
P-glycoprotein substrateNon-substrate0.7076
P-glycoprotein inhibitor INon-inhibitor0.8044
P-glycoprotein inhibitor IINon-inhibitor0.7051
Renal organic cation transporterInhibitor0.5124
CYP450 2C9 substrateNon-substrate0.8074
CYP450 2D6 substrateNon-substrate0.7574
CYP450 3A4 substrateSubstrate0.6531
CYP450 1A2 substrateInhibitor0.8111
CYP450 2C9 inhibitorInhibitor0.6216
CYP450 2D6 inhibitorNon-inhibitor0.7963
CYP450 2C19 inhibitorInhibitor0.8417
CYP450 3A4 inhibitorNon-inhibitor0.6997
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9079
Ames testNon AMES toxic0.5916
CarcinogenicityNon-carcinogens0.7441
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2439 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8569
hERG inhibition (predictor II)Non-inhibitor0.638
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/MSsplash10-0a4i-0209000000-975c0f8cde4640ee3b90
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-0049000000-08a3da086a623ebabea5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-1239000000-1879d092d46db72b842e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fau-2092000000-98287e4d7eeed638e1e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-2593000000-4e80309011b125747f38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9121000000-e7372f97fed5cb6889b7
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]-179.73293
predicted
DeepCCS 1.0 (2019)
[M+H]+182.09093
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.18408
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]
Kind
Protein
Organism
HRV-1A
Pharmacological action
Unknown
General 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 enclosing the viral positive strand RNA genome. Capsid protein VP1 mainly forms the vertices of the capsid. Capsid protein VP1 interacts with host cell receptor to provide virion attachment to target host cells. This attachment induces virion internalization. Tyrosine kinases are probably involved in the entry process. After binding to its receptor, the capsid undergoes conformational changes. Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized. Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm. After genome has been released, the channel shrinks (By similarity).
Specific Function
Atp binding
Gene Name
Not Available
Uniprot ID
P23008
Uniprot Name
Genome polyprotein
Molecular Weight
Not Available
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