NAV

LY-2300559

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

Identification

Generic Name
LY-2300559
DrugBank Accession Number
DB13016
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 434.488
Monoisotopic: 434.172938557
Chemical Formula
C26H26O6
Synonyms
Not Available
External IDs
  • LY2300559
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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 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
1-hydroxy-4-unsubstituted benzenoid / Acetophenone / Alcohol / Alkyl aryl ether / Alkyl-phenylketone / Aromatic alcohol / Aromatic homomonocyclic compound / Aryl alkyl ketone / Aryl ketone / Benzoic acid
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Z572ZBT8XL
CAS number
889116-06-7
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

References

General References
Not Available
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/MSsplash10-014j-0129600000-ecf0c9e44524229430f5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00el-0619500000-5a753c1e2d1ada80181b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0911100000-bab77db4e4cc8288548a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-0937300000-8a181adc942fa025d85e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0932100000-3507e0f2fd62273a16fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fv-0920100000-6fc6c8aba1dc394fb860
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]-197.19456
predicted
DeepCCS 1.0 (2019)
[M+H]+199.59013
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.50267
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:05 / Updated at June 12, 2020 16:53