NAV

Etalocib

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

Identification

Generic Name
Etalocib
DrugBank Accession Number
DB12850
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 544.619
Monoisotopic: 544.226116946
Chemical Formula
C33H33FO6
Synonyms
  • Etalocib
External IDs
  • LY293111

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Biphenyl / Carboxylic acid
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
THY6RIW44R
CAS number
161172-51-6
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

References

General References
Not Available
PubChem Compound
177941
PubChem Substance
347829010
ChemSpider
154905
BindingDB
50029450
ChEMBL
CHEMBL329123
ZINC
ZINC000003930629
Wikipedia
Etalocib

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentNon-Small Cell Lung Carcinoma1
2CompletedTreatmentPancreatic Cancer1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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

Drug created at October 21, 2016 00:43 / Updated at February 21, 2021 18:54