NAV

AZD-4818

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

Identification

Generic Name
AZD-4818
DrugBank Accession Number
DB12002
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 567.46
Monoisotopic: 566.1586568
Chemical Formula
C27H32Cl2N2O7
Synonyms
Not Available
External IDs
  • AZD4818
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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
Not Available
Chemical TaxonomyProvided by Classyfire
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
1,2-aminoalcohol / 3-halobenzoic acid or derivatives / Alcohol / Alkyl aryl ether / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride
show 34 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
S5UP6P540K
CAS number
1003566-93-5
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[C@@H](O)CN2CCC3(CC4=CC(Cl)=CC=C4O3)CC2)C=C(OC(C)(C)C(O)=O)C(Cl)=C1

References

General References
Not Available
PubChem Compound
24955007
PubChem Substance
347828321
ChemSpider
32700996

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
1CompletedTreatmentHealthy Volunteers (HV)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/MSsplash10-014i-0000290000-82e0fefca594ff3cedb2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03mj-0040920000-5deaa0f170016a31a542
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ik9-1000910000-1e616c2ef8a6feab3f47
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xu-1120940000-9151f25965bbb3ebda89
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gbi-0170970000-cc650bc3d9d13149a04d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06si-8264890000-9c7ee56cda52a445eb78
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.90907
predicted
DeepCCS 1.0 (2019)
[M+H]+219.30463
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.21716
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:10 / Updated at June 12, 2020 16:53