AZD-3839

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

Identification

Name
AZD-3839
Accession Number
DB12368
Type
Small Molecule
Groups
Investigational
Description

AZD3839 has been used in trials studying the basic science of Safety, Tolerability, Alzheimer's Disease, and Blood Concentration.

Structure
Thumb
Synonyms
Not Available
External IDs
AZD3839
Categories
Not Available
UNII
I8ID590133
CAS number
1227163-84-9
Weight
Average: 431.422
Monoisotopic: 431.135780024
Chemical Formula
C24H16F3N5
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[[email protected]@](C2=CC=CC(F)=C12)(C1=CC=CC(=C1)C1=CN=CN=C1)C1=CC=NC(=C1)C(F)F

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46202416
PubChem Substance
347828619
ChemSpider
28669345
BindingDB
50398264
ChEMBL
CHEMBL2177913
HET
32D
PDB Entries
4b05

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceAlzheimer's Disease (AD) / Blood Concentration / Healthy Volunteers / Safety / Tolerability1

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 Solubility0.00374 mg/mLALOGPS
logP3.94ALOGPS
logP3.5ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)5.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.05 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.79 m3·mol-1ChemAxon
Polarizability41.25 Å3ChemAxon
Number of Rings5ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Isoindole / Isoindole or derivatives / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Imidolactam / Benzenoid / Pyridine / Heteroaromatic compound
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:06 / Updated on November 09, 2017 05:06