LY-2811376

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

Identification

Generic Name
LY-2811376
DrugBank Accession Number
DB13065
Background

LY2811376 has been used in trials studying the basic science of Alzheimer's Disease.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 320.36
Monoisotopic: 320.090723967
Chemical Formula
C15H14F2N4S
Synonyms
Not Available
External IDs
  • J3.079.793K
  • LY2811376

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Phenylpyrimidines
Alternative Parents
Fluorobenzenes / Aryl fluorides / 1,3-thiazines / Heteroaromatic compounds / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organofluorides / Hydrocarbon derivatives
show 1 more
Substituents
5-phenylpyrimidine / Amine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carboximidamide / Fluorobenzene / Halobenzene
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UR18YJ97SJ
CAS number
1194044-20-6
InChI Key
MJQMRGWYPNIERM-HNNXBMFYSA-N
InChI
InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
IUPAC Name
(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILES
C[C@]1(CCSC(N)=N1)C1=CC(=C(F)C=C1F)C1=CN=CN=C1

References

General References
Not Available
PubChem Compound
44251605
PubChem Substance
347829193
ChemSpider
24747390
BindingDB
50012632
ChEMBL
CHEMBL2333941
ZINC
ZINC000052509444
PDBe Ligand
4B2
PDB Entries
4ybi

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic 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 Solubility0.0279 mg/mLALOGPS
logP2.17ALOGPS
logP2.5Chemaxon
logS-4.1ALOGPS
pKa (Strongest Basic)8.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area64.16 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity83.56 m3·mol-1Chemaxon
Polarizability30.72 Å3Chemaxon
Number of Rings3Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0159-0192000000-67521e03ef754a06b082
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-55fa1e61ba6861c58869
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0029000000-ec37ab034c289eb44da3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-0059000000-187a1a2b4d64c9b86fc7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9041000000-9cf08038c03fb8310ba8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00vm-4292000000-aa4208f5e501b0a5ff1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-4090000000-d218b835160a6b3a9d4a
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]-170.86513
predicted
DeepCCS 1.0 (2019)
[M+H]+173.22313
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.2726
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:36 / Updated at June 12, 2020 16:53