5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole

Identification

Generic Name
5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
DrugBank Accession Number
DB08722
Background

5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-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. 5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole targets the protein genome polyprotein.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 390.904
Monoisotopic: 390.171020447
Chemical Formula
C21H27ClN2O3
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
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WOJFAPUTPSWFLJ-INIZCTEOSA-N
InChI
InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1
IUPAC Name
5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole
SMILES
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C(Cl)=C1

References

General References
Not Available
PubChem Compound
5289564
PubChem Substance
99445193
ChemSpider
4451502
ChEMBL
CHEMBL167874
ZINC
ZINC000001530453
PDBe Ligand
W43
PDB Entries
2rm2

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 Solubility0.00716 mg/mLALOGPS
logP5.66ALOGPS
logP5.17Chemaxon
logS-4.7ALOGPS
pKa (Strongest Basic)3.06Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.85 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity107.46 m3·mol-1Chemaxon
Polarizability44.71 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9595
Caco-2 permeable-0.5318
P-glycoprotein substrateNon-substrate0.7141
P-glycoprotein inhibitor INon-inhibitor0.7493
P-glycoprotein inhibitor IINon-inhibitor0.565
Renal organic cation transporterNon-inhibitor0.6009
CYP450 2C9 substrateNon-substrate0.8435
CYP450 2D6 substrateNon-substrate0.7499
CYP450 3A4 substrateSubstrate0.6808
CYP450 1A2 substrateInhibitor0.645
CYP450 2C9 inhibitorInhibitor0.5282
CYP450 2D6 inhibitorNon-inhibitor0.8479
CYP450 2C19 inhibitorInhibitor0.7583
CYP450 3A4 inhibitorNon-inhibitor0.6922
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8005
Ames testNon AMES toxic0.5822
CarcinogenicityNon-carcinogens0.7069
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2888 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.842
hERG inhibition (predictor II)Non-inhibitor0.6574
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/MSsplash10-0536-1109000000-99a1ca92185ade2f4908
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1009000000-3045162382984b95d5f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-2209000000-574ac452c55fbc086dd1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0541-0009000000-ad174cfd7d0805219e4f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0btd-3539000000-07a3c765aa074c29f3ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2419000000-9d752f6b9717c074bd47
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]-194.46196
predicted
DeepCCS 1.0 (2019)
[M+H]+196.81999
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.5421
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