AUY922
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- AUY922
- DrugBank Accession Number
- DB11881
- Background
AUY922 has been used in trials studying the treatment of Lymphoma, Breast Cancer, Metastatic Disease, Advanced Solid Tumors, and Hematologic Neoplasms, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 479.577
Monoisotopic: 479.242021175 - Chemical Formula
- C27H33N3O5
- Synonyms
- Not Available
- External IDs
- AUY 922
- AUY-922
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
- 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. 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylpropanes
- Direct Parent
- Phenylpropanes
- Alternative Parents
- Resorcinols / Phenylmethylamines / 2-heteroaryl carboxamides / Benzylamines / 1-hydroxy-2-unsubstituted benzenoids / Aralkylamines / Morpholines / Isoxazoles / Heteroaromatic compounds / Trialkylamines show 8 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzylamine / Carboxamide group show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G1G66XE93W
- CAS number
- 747412-64-2
- InChI Key
- WLYWTGDTMWWNNG-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)
- IUPAC Name
- 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-{4-[(morpholin-4-yl)methyl]phenyl}-1,2-oxazole-3-carboxamide
- SMILES
- CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=CC(=C(O)C=C1O)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10480258
- PubChem Substance
- 347828218
- ChemSpider
- 23310246
- BindingDB
- 20924
- ChEMBL
- CHEMBL399583
- ZINC
- ZINC000014974925
- Wikipedia
- Luminespib
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Gastroesophageal Junction Cancer / Stage IV Gastric Cancer 1 2 Completed Treatment Gastrointestinal Stromal Tumor (GIST) 1 2 Completed Treatment Non-Small Cell Lung Cancer (NSCLC) 4 2 Terminated Treatment Advanced Non-Small Cell Lung Cancer (NSCLC) 1 2 Terminated Treatment Lymphoma 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
Property Value Source Water Solubility 0.0658 mg/mL ALOGPS logP 4.31 ALOGPS logP 3.86 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 8.5 Chemaxon pKa (Strongest Basic) 7.05 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.06 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 136.25 m3·mol-1 Chemaxon Polarizability 52.65 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 splash10-001r-0000900000-ec1a2f9d2ec0332d3e64 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-bfdee930762d93037cbb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-0001900000-538704ce665c48f496bc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-2001900000-9ab8cdcae684627d12a6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002r-0106900000-47370925785923453b2d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001c-7009700000-7fc9e2a36cce5c7003f3 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]- 215.03777 predictedDeepCCS 1.0 (2019) [M+H]+ 217.43332 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.34584 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:57 / Updated at June 12, 2020 16:53