LY-2300559

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
LY-2300559
Accession Number
DB13016
Type
Small Molecule
Groups
Investigational
Description

Ly2300559 has been used in trials studying the prevention of Migraine Headache.

Structure
Thumb
Synonyms
Not Available
External IDs
LY2300559
Categories
UNII
Z572ZBT8XL
CAS number
889116-06-7
Weight
Average: 434.488
Monoisotopic: 434.172938557
Chemical Formula
C26H26O6
InChI Key
DWQVYDLTPMGYNE-DEOSSOPVSA-N
InChI
InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1
IUPAC Name
3-[(S)-{4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl}(hydroxy)methyl]benzoic acid
SMILES
CCCC1=C(OCC2=CC=C(C=C2)[C@H](O)C2=CC=CC(=C2)C(O)=O)C=CC(C(C)=O)=C1O

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
11611800
PubChem Substance
347829151
ChemSpider
9786555

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedPreventionMigraine1

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 Solubility0.00275 mg/mLALOGPS
logP4.6ALOGPS
logP5.52ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity122.12 m3·mol-1ChemAxon
Polarizability46.98 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Alkyl-phenylketones / Phenylpropanes / Acetophenones / Benzoic acids / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Aryl alkyl ketones / 1-hydroxy-4-unsubstituted benzenoids / Alkyl aryl ethers
show 6 more
Substituents
Diphenylmethane / Alkyl-phenylketone / Phenylpropane / Acetophenone / Benzoic acid / Phenylketone / Benzoic acid or derivatives / Phenoxy compound / Benzoyl / Phenol ether
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:05 / Updated on June 04, 2019 07:46