LY-2811376
Star0
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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 44251605
- PubChem Substance
- 347829193
- ChemSpider
- 24747390
- BindingDB
- 50012632
- ChEMBL
- CHEMBL2333941
- ZINC
- ZINC000052509444
- PDBe Ligand
- 4B2
- PDB Entries
- 4ybi
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Basic Science Alzheimer'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
Property Value Source Water Solubility 0.0279 mg/mL ALOGPS logP 2.17 ALOGPS logP 2.5 Chemaxon logS -4.1 ALOGPS pKa (Strongest Basic) 8.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 64.16 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 83.56 m3·mol-1 Chemaxon Polarizability 30.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0159-0192000000-67521e03ef754a06b082 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-55fa1e61ba6861c58869 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0029000000-ec37ab034c289eb44da3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-0059000000-187a1a2b4d64c9b86fc7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9041000000-9cf08038c03fb8310ba8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00vm-4292000000-aa4208f5e501b0a5ff1b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-4090000000-d218b835160a6b3a9d4a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.86513 predictedDeepCCS 1.0 (2019) [M+H]+ 173.22313 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.2726 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:36 / Updated at June 12, 2020 16:53