VS-5584
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- VS-5584
- DrugBank Accession Number
- DB12986
- Background
VS-5584 has been used in trials studying the treatment of Lymphoma, Metastatic Cancer, and Non Hematologic Cancers.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 354.418
Monoisotopic: 354.19165736 - Chemical Formula
- C17H22N8O
- Synonyms
- 2-pyrimidinamine, 5-(8-methyl-9-(1-methylethyl)-2-(4-morpholinyl)-9H-purin-6-yl)-
- 5-[8-methyl-9-(1-methylethyl)-2-(4-morpholinyl)-9H-purin-6yl]-2-pyrimidinamine
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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- Purines and purine derivatives
- Alternative Parents
- Dialkylarylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Morpholines / Heteroaromatic compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- W71J4X250V
- CAS number
- 1246560-33-7
- InChI Key
- QYBGBLQCOOISAR-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
- IUPAC Name
- 5-[8-methyl-2-(morpholin-4-yl)-9-(propan-2-yl)-9H-purin-6-yl]pyrimidin-2-amine
- SMILES
- CC(C)N1C(C)=NC2=C(N=C(N=C12)N1CCOCC1)C1=CN=C(N)N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46912230
- PubChem Substance
- 347829125
- ChemSpider
- 30922943
- BindingDB
- 50059635
- ChEMBL
- CHEMBL3393066
- ZINC
- ZINC000095644685
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Terminated Treatment Lymphoma / Metastatic Cancer / Non-Hematologic Malignancy 1 1 Terminated Treatment Relapsed Malignant Mesothelioma 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 0.557 mg/mL ALOGPS logP 1.96 ALOGPS logP 1.35 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 16 Chemaxon pKa (Strongest Basic) 3.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 107.87 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 99.61 m3·mol-1 Chemaxon Polarizability 38.53 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 No 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 splash10-0a4i-0009000000-7e51671f14905875e946 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-0b038323eb47acb6bb3d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-d5c03d5cdd487ea02355 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-94d3975d0a94c1f294a3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0049000000-03b90872b8d578e69d30 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-114j-1159000000-a38b2fb28226edd97f4d 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]- 204.1572349 predictedDarkChem Lite v0.1.0 [M-H]- 185.96631 predictedDeepCCS 1.0 (2019) [M+H]+ 203.8048349 predictedDarkChem Lite v0.1.0 [M+H]+ 188.4023 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.4463349 predictedDarkChem Lite v0.1.0 [M+Na]+ 195.56348 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:47 / Updated at December 01, 2022 11:28