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

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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
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
PubChem Compound
46912230
PubChem Substance
347829125
ChemSpider
30922943
BindingDB
50059635
ChEMBL
CHEMBL3393066
ZINC
ZINC000095644685

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentMalignant Lymphomas / Metastatic Cancers / Non Hematologic Cancers1
1TerminatedTreatmentRelapsed Malignant Mesothelioma1

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 Solubility0.557 mg/mLALOGPS
logP1.96ALOGPS
logP1.35Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)16Chemaxon
pKa (Strongest Basic)3.14Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area107.87 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity99.61 m3·mol-1Chemaxon
Polarizability38.53 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created at October 21, 2016 01:47 / Updated at December 01, 2022 11:28