NAV

AZD-3839

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
3D
Similar Structures
Weight
Average: 431.422
Monoisotopic: 431.135780024
Chemical Formula
C24H16F3N5
Synonyms
Not Available
External IDs
  • AZD3839
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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
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
PubChem Compound
46202416
PubChem Substance
347828619
ChemSpider
28669345
BindingDB
50398264
ChEMBL
CHEMBL2177913
ZINC
ZINC000068205977
PDBe Ligand
32D
PDB Entries
4b05

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceAlzheimer's Disease (AD) / Blood Concentration / Healthy Volunteers (HV) / 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/MSsplash10-001i-0000900000-aee925cd0deb8604a010
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0200900000-4cd3e2366c07c84bd55a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-71f64bfaf04f02e17e5d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0200900000-c3c9618d4feb253e4c88
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0219600000-e249179984d851828d51
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kna-2902100000-3432dbe6a3444776ee21
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]-192.96446
predicted
DeepCCS 1.0 (2019)
[M+H]+195.36003
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.27254
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:06 / Updated at June 12, 2020 16:53