This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- AZD-4547
- DrugBank Accession Number
- DB12247
- Background
AZD4547 has been used in trials studying the treatment of Cancer, LYMPHOMA, Gastric Cancer, Adenocarcinoma, and Solid Neoplasm, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for AZD-4547 (DB12247)
- Weight
- Average: 463.582
Monoisotopic: 463.258339943 - Chemical Formula
- C26H33N5O3
- Synonyms
- Not Available
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Phenylpiperazines
- Alternative Parents
- N-arylpiperazines / Aminobenzoic acids and derivatives / Dimethoxybenzenes / Benzamides / Phenoxy compounds / Dialkylarylamines / Aniline and substituted anilines / Benzoyl derivatives / Anisoles / Alkyl aryl ethers show 10 more
- Substituents
- Alkyl aryl ether / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anisole / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide show 30 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrazoles, N-arylpiperazine, benzamides (CHEBI:63453)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2167OG1EKJ
- CAS number
- 1035270-39-3
- InChI Key
- VRQMAABPASPXMW-HDICACEKSA-N
- InChI
- InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
- IUPAC Name
- N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
- SMILES
- COC1=CC(OC)=CC(CCC2=CC(NC(=O)C3=CC=C(C=C3)N3C[C@H](C)N[C@H](C)C3)=NN2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 51039095
- PubChem Substance
- 347828524
- ChemSpider
- 26333104
- BindingDB
- 50065454
- ChEBI
- 63453
- ChEMBL
- CHEMBL3348846
- ZINC
- ZINC000095616598
- PDBe Ligand
- 66T
- PDB Entries
- 4rwj / 4rwk / 4v05 / 4wun
Clinical Trials
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 0.0217 mg/mL ALOGPS logP 3.78 ALOGPS logP 4.35 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 13.74 Chemaxon pKa (Strongest Basic) 9.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 91.51 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 136.91 m3·mol-1 Chemaxon Polarizability 54.09 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 21:43 / Updated at June 12, 2020 16:53