Abacavir hydroxyacetate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Abacavir hydroxyacetate
Accession Number
DB12187
Type
Small Molecule
Groups
Investigational
Description

Prurisol is under investigation for the treatment of Chronic Stable Plaque Psoriasis. Prurisol has been investigated for the treatment of Plaque Psoriasis.

Structure
Thumb
Synonyms
Not Available
Active Moieties
NameKindUNIICASInChI Key
AbacavirprodrugWR2TIP26VS136470-78-5MCGSCOLBFJQGHM-SCZZXKLOSA-N
International/Other Brands
Prurisol
Categories
UNII
B3C7MG354B
CAS number
1446418-48-9
Weight
Average: 344.375
Monoisotopic: 344.159688528
Chemical Formula
C16H20N6O3
InChI Key
ZBBZROWQLKCFQK-KOLCDFICSA-N
InChI
InChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1
IUPAC Name
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate
SMILES
NC1=NC(NC2CC2)=C2N=CN([C@@H]3C[C@H](COC(=O)CO)C=C3)C2=N1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
71605071
PubChem Substance
347828473
ChemSpider
32699155

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailablePsoriasis1
2CompletedTreatmentChronic Stable Plaque Psoriasis1
2CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)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
PropertyValueSource
Water Solubility0.917 mg/mLALOGPS
logP0.71ALOGPS
logP0.011ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.13ChemAxon
pKa (Strongest Basic)5.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.18 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity93.48 m3·mol-1ChemAxon
Polarizability35.8 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Nucleoside and nucleotide analogues
Sub Class
Not Available
Direct Parent
Nucleoside and nucleotide analogues
Alternative Parents
6-alkylaminopurines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Azacyclic compounds / Primary amines
show 4 more
Substituents
6-alkylaminopurine / 6-aminopurine / Imidazopyrimidine / Purine / Aminopyrimidine / N-substituted imidazole / Pyrimidine / Imidolactam / Azole / Imidazole
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:34 / Updated on September 07, 2018 03:27