AZD-3839
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- AZD-3839
- DrugBank Accession Number
- DB12368
- Background
AZD3839 has been used in trials studying the basic science of Safety, Tolerability, Alzheimer's Disease, and Blood Concentration.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 431.422
Monoisotopic: 431.135780024 - Chemical Formula
- C24H16F3N5
- Synonyms
- Not Available
- External IDs
- AZD3839
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Isoindoles / Pyridines and derivatives / Imidolactams / Benzene and substituted derivatives / Aryl fluorides / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds show 4 more
- Substituents
- 5-phenylpyrimidine / Alkyl fluoride / Alkyl halide / Amidine / Amine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- I8ID590133
- CAS number
- 1227163-84-9
- InChI Key
- MRXBCEQZNKUUIP-DEOSSOPVSA-N
- InChI
- InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
- IUPAC Name
- (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-[3-(pyrimidin-5-yl)phenyl]-1H-isoindol-3-amine
- SMILES
- NC1=N[C@@](C2=CC=CC(F)=C12)(C1=CC=CC(=C1)C1=CN=CN=C1)C1=CC=NC(=C1)C(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46202416
- PubChem Substance
- 347828619
- ChemSpider
- 28669345
- BindingDB
- 50398264
- ChEMBL
- CHEMBL2177913
- ZINC
- ZINC000068205977
- PDBe Ligand
- 32D
- PDB Entries
- 4b05
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Basic Science Alzheimer's Disease (AD) / Blood Concentration / Healthy Volunteers (HV) / Safety / Tolerability 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 0.00374 mg/mL ALOGPS logP 3.94 ALOGPS logP 3.5 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) 5.27 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 77.05 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 115.79 m3·mol-1 Chemaxon Polarizability 41.25 Å3 Chemaxon Number of Rings 5 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-aee925cd0deb8604a010 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0200900000-4cd3e2366c07c84bd55a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-71f64bfaf04f02e17e5d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0200900000-c3c9618d4feb253e4c88 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0219600000-e249179984d851828d51 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0kna-2902100000-3432dbe6a3444776ee21 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]- 192.96446 predictedDeepCCS 1.0 (2019) [M+H]+ 195.36003 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.27254 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:06 / Updated at June 12, 2020 16:53