AZD-9056
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
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Identification
- Generic Name
- AZD-9056
- DrugBank Accession Number
- DB12594
- Background
AZD9056 has been used in trials studying the basic science and treatment of Rheumatoid Arthritis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 419.01
Monoisotopic: 418.2387061 - Chemical Formula
- C24H35ClN2O2
- Synonyms
- Not Available
- External IDs
- AZD9056
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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AP2X purinoceptor 7 antagonistHumans - 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 phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylpropylamines
- Direct Parent
- Phenylpropylamines
- Alternative Parents
- 2-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Chlorobenzenes / Aralkylamines / Aryl chlorides / Vinylogous halides / 1,3-aminoalcohols / Secondary carboxylic acid amides / Amino acids and derivatives show 5 more
- Substituents
- 1,3-aminoalcohol / 2-halobenzoic acid or derivatives / Alcohol / Alkanolamine / Amine / Amino acid or derivatives / Aralkylamine / Aromatic homopolycyclic compound / Aryl chloride / Aryl halide show 22 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- F13K378W4L
- CAS number
- 345304-65-6
- InChI Key
- HSQAARMBHJCUOK-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)
- IUPAC Name
- N-[(adamantan-1-yl)methyl]-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide
- SMILES
- OCCCNCCCC1=CC(C(=O)NCC23CC4CC(CC(C4)C2)C3)=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10161381
- PubChem Substance
- 347828813
- ChemSpider
- 8336889
- ChEMBL
- CHEMBL3545108
- ZINC
- ZINC000034356159
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Rheumatoid Arthritis 1 somestatus stop reason just information to hide 1 Completed Not Available Healthy Volunteers (HV) 1 somestatus stop reason just information to hide 1 Completed Not Available Rheumatoid Arthritis 1 somestatus stop reason just information to hide 1 Completed Basic Science Healthy Volunteers (HV) 1 somestatus stop reason just information to hide 1 Withdrawn Basic Science Rheumatoid Arthritis 1 somestatus stop reason just information to hide
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 0.00034 mg/mL ALOGPS logP 4.33 ALOGPS logP 3.74 Chemaxon logS -6.1 ALOGPS pKa (Strongest Acidic) 13.64 Chemaxon pKa (Strongest Basic) 9.94 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 61.36 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 118.78 m3·mol-1 Chemaxon Polarizability 47.83 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-014i-0003900000-2f4af5b14c0f00d502d4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-4003900000-431f63a0a684b89ca44e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6w-0903000000-c54778dff125bd26bf70 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9005100000-29702f31c9d050872289 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-8844291f592c415d0629 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7a-0920000000-0f28c71925188c791758 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]- 205.85822 predictedDeepCCS 1.0 (2019) [M+H]+ 208.62454 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.22313 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsP2X purinoceptor 7
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Antagonist
- General Function
- Receptor for ATP that acts as a ligand-gated ion channel. Responsible for ATP-dependent lysis of macrophages through the formation of membrane pores permeable to large molecules. Could function in both fast synaptic transmission and the ATP-mediated lysis of antigen-presenting cells. In the absence of its natural ligand, ATP, functions as a scavenger receptor in the recognition and engulfment of apoptotic cells (PubMed:21821797, PubMed:23303206)
- Specific Function
- ATP binding
- Gene Name
- P2RX7
- Uniprot ID
- Q99572
- Uniprot Name
- P2X purinoceptor 7
- Molecular Weight
- 68584.32 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 20, 2016 23:05 / Updated at August 27, 2024 19:15