LY-2456302

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-2456302
Accession Number
DB12341
Type
Small Molecule
Groups
Investigational
Description

Ly2456302 has been used in trials studying the health services research and basic science of Anxiety Disorders and Alcohol Dependence.

Structure
Thumb
Synonyms
Not Available
External IDs
JSPA-0658 / JSPA0658 / LY2456302
Categories
UNII
DE4G8X55F5
CAS number
1174130-61-0
Weight
Average: 418.512
Monoisotopic: 418.20565628
Chemical Formula
C26H27FN2O2
InChI Key
ZHPMYDSXGRRERG-DEOSSOPVSA-N
InChI
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
IUPAC Name
4-(4-{[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide
SMILES
CC1=CC(=CC(C)=C1)[C@@H]1CCCN1CC1=CC=C(OC2=CC=C(C=C2F)C(N)=O)C=C1

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
44129648
PubChem Substance
347828600
ChemSpider
28424203
BindingDB
50358171
ChEMBL
CHEMBL1921847
Wikipedia
CERC-501

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceAlcohol Dependence1
1WithdrawnHealth Services ResearchAnxiety Disorders1

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 Solubility0.000673 mg/mLALOGPS
logP5ALOGPS
logP5.63ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.87ChemAxon
pKa (Strongest Basic)8.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.56 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.04 m3·mol-1ChemAxon
Polarizability45.15 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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
Diarylethers / Phenylpyrrolidines / 3-halobenzoic acids and derivatives / Benzamides / m-Xylenes / Benzoyl derivatives / Benzylamines / Phenol ethers / Phenoxy compounds / Phenylmethylamines
show 12 more
Substituents
Diphenylether / Diaryl ether / 2-phenylpyrrolidine / 3-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Benzoic acid or derivatives / Benzamide / Benzoyl / Xylene / M-xylene
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:01 / Updated on June 04, 2019 07:36