AZD-4818

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

Identification

Name
AZD-4818
Accession Number
DB12002
Type
Small Molecule
Groups
Investigational
Description

AZD4818 has been used in trials studying the treatment of Chronic Obstructive Pulmonary Disease (COPD).

Structure
Thumb
Synonyms
Not Available
External IDs
AZD4818
Categories
Not Available
UNII
S5UP6P540K
CAS number
1003566-93-5
Weight
Average: 567.46
Monoisotopic: 566.1586568
Chemical Formula
C27H32Cl2N2O7
InChI Key
HVTUHSABWJPWNK-SFHVURJKSA-N
InChI
InChI=1S/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/t18-/m0/s1
IUPAC Name
2-{2-chloro-5-[(2S)-3-{5-chloro-3H-spiro[1-benzofuran-2,4'-piperidine]-1'-yl}-2-hydroxypropoxy]-4-(methylcarbamoyl)phenoxy}-2-methylpropanoic acid
SMILES
CNC(=O)C1=C(OC[[email protected]@H](O)CN2CCC3(CC4=CC(Cl)=CC=C4O3)CC2)C=C(OC(C)(C)C(O)=O)C(Cl)=C1

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
24955007
PubChem Substance
347828321
ChemSpider
32700996

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)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 Solubility0.00582 mg/mLALOGPS
logP3.81ALOGPS
logP0.69ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)8.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.56 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity143.03 m3·mol-1ChemAxon
Polarizability59.21 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxyacetic acid derivatives
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
3-halobenzoic acids and derivatives / Benzofurans / Benzamides / Coumarans / Benzoyl derivatives / Phenoxy compounds / Phenol ethers / Chlorobenzenes / Aralkylamines / Alkyl aryl ethers
show 15 more
Substituents
Phenoxyacetate / 3-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Benzoic acid or derivatives / Coumaran / Benzofuran / Benzamide / Phenoxy compound / Benzoyl / Phenol ether
show 34 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:10 / Updated on November 09, 2017 05:00