NAV

LY-2886721

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

Identification

Generic Name
LY-2886721
DrugBank Accession Number
DB12547
Background

LY2886721 has been used in trials studying the basic science of Alzheimer's Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 390.41
Monoisotopic: 390.096203271
Chemical Formula
C18H16F2N4O2S
Synonyms
Not Available
External IDs
  • LY2886721
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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 aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Pyridinecarboxamides / 2-heteroaryl carboxamides / Fluorobenzenes / 1,3-thiazines / Aryl fluorides / Oxolanes / Heteroaromatic compounds / Secondary carboxylic acid amides / Isothioureas / Propargyl-type 1,3-dipolar organic compounds
show 8 more
Substituents
2-heteroaryl carboxamide / Amine / Aromatic anilide / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carboxamide group / Carboximidamide / Carboxylic acid derivative
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2CQ62IWB67
CAS number
1262036-50-9
InChI Key
NIDRNVHMMDAAIK-YPMLDQLKSA-N
InChI
InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
IUPAC Name
N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
SMILES
NC1=N[C@]2(COC[C@H]2CS1)C1=C(F)C=CC(NC(=O)C2=CC=C(F)C=N2)=C1

References

General References
Not Available
PubChem Compound
49837968
PubChem Substance
347828772
ChemSpider
28294998
BindingDB
50012647
ChEMBL
CHEMBL2396989
ZINC
ZINC000070466423
PDBe Ligand
3YS
PDB Entries
4x7i

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceAlzheimer's Disease (AD)2
1CompletedBasic ScienceAlzheimer's Disease (AD) / Healthy Subjects (HS)1
1CompletedBasic ScienceHealthy Subjects (HS)2
1CompletedOtherHealthy Subjects (HS)1
1, 2TerminatedBasic ScienceAlzheimer's Disease (AD)1

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 Solubility0.0267 mg/mLALOGPS
logP2.09ALOGPS
logP2.45Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.55Chemaxon
pKa (Strongest Basic)7.48Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.6 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity98.78 m3·mol-1Chemaxon
Polarizability36.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0006-0009000000-6e644de666c51e41910f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-cfd38d307d9c642e204a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0009000000-33227b3bab46c3bd2ae5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9003000000-fa12566b2e0613b8325e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ir3-3119000000-a4e52e5493b594ac8b1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-6019000000-dc596ae147e60520d25c
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]-188.00458
predicted
DeepCCS 1.0 (2019)
[M+H]+190.36258
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.50246
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:48 / Updated at June 12, 2020 16:53