NAV

LY-518674

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

Identification

Generic Name
LY-518674
DrugBank Accession Number
DB12988
Background

LY518674 has been used in trials studying the treatment of Metabolic Syndrome X.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 409.486
Monoisotopic: 409.200156361
Chemical Formula
C23H27N3O4
Synonyms
Not Available
External IDs
  • KB-68984
  • LY-518674
  • LY-674
  • LY518674
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxyacetic acid derivatives
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
Phenoxy compounds / Phenol ethers / Toluenes / Alkyl aryl ethers / Triazoles / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organonitrogen compounds
show 3 more
Substituents
1,2,4-triazole / Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U8I57RC739
CAS number
425671-29-0
InChI Key
PNHFDVSKDSLUFH-UHFFFAOYSA-N
InChI
InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)
IUPAC Name
2-methyl-2-[4-(3-{1-[(4-methylphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}propyl)phenoxy]propanoic acid
SMILES
CC1=CC=C(CN2N=C(CCCC3=CC=C(OC(C)(C)C(O)=O)C=C3)NC2=O)C=C1

References

General References
Not Available
PubChem Compound
9909438
PubChem Substance
347829127
ChemSpider
8085090
BindingDB
50135780
ChEMBL
CHEMBL424133
ZINC
ZINC000000595076

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentSyndrome, Metabolic1

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 Solubility0.00751 mg/mLALOGPS
logP3.51ALOGPS
logP4.95Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.87Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area91.23 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity113.4 m3·mol-1Chemaxon
Polarizability44.52 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-03k9-2009200000-9fa66ea6060097e48b0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-0009000000-d0d7bf703ba2d0e408a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01bi-9188000000-1ec0a25c1ce1e457c7fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3219000000-f4f70c063679d9c4388b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-1950000000-8949fada3ba60346208e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-7791000000-4cc4c398c8d01111a08f
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]-201.70683
predicted
DeepCCS 1.0 (2019)
[M+H]+204.06483
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.93901
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:48 / Updated at June 12, 2020 16:53