Etalocib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Etalocib
Accession Number
DB12850
Type
Small Molecule
Groups
Investigational
Description

Etalocib has been used in trials studying the treatment of Pancreatic Cancer, Carcinoma, Non-Small-Cell Lung, and Unspecified Adult Solid Tumor, Protocol Specific.

Structure
Thumb
Synonyms
Not Available
External IDs
LY293111
Categories
UNII
THY6RIW44R
CAS number
161172-51-6
Weight
Average: 544.619
Monoisotopic: 544.226116946
Chemical Formula
C33H33FO6
InChI Key
YFIZRWPXUYFCSN-UHFFFAOYSA-N
InChI
InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
IUPAC Name
2-{3-[3-({5-ethyl-4'-fluoro-2-hydroxy-[1,1'-biphenyl]-4-yl}oxy)propoxy]-2-propylphenoxy}benzoic acid
SMILES
CCCC1=C(OCCCOC2=CC(O)=C(C=C2CC)C2=CC=C(F)C=C2)C=CC=C1OC1=CC=CC=C1C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
177941
PubChem Substance
347829010
ChemSpider
154905
BindingDB
50029450
ChEMBL
CHEMBL329123
Wikipedia
Etalocib

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
2CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
2CompletedTreatmentMalignant Neoplasm of Pancreas1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000267 mg/mLALOGPS
logP6.99ALOGPS
logP8.52ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity152.65 m3·mol-1ChemAxon
Polarizability58.32 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Biphenyls and derivatives / Diarylethers / Phenylpropanes / Benzoic acids / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Alkyl aryl ethers / Fluorobenzenes
show 6 more
Substituents
Diphenylether / Biphenyl / Diaryl ether / Benzoic acid or derivatives / Benzoic acid / Phenylpropane / Phenoxy compound / Benzoyl / Phenol ether / Alkyl aryl ether
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 18:43 / Updated on June 04, 2019 07:43