NAV

Abacavir hydroxyacetate

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

Identification

Generic Name
Abacavir hydroxyacetate
DrugBank Accession Number
DB12187
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 344.375
Monoisotopic: 344.159688528
Chemical Formula
C16H20N6O3
Synonyms
Not Available
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

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Active Moieties
NameKindUNIICASInChI Key
AbacavirprodrugWR2TIP26VS136470-78-5MCGSCOLBFJQGHM-SCZZXKLOSA-N
International/Other Brands
Prurisol

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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 / Alcohol / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
B3C7MG354B
CAS number
1446418-48-9
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

References

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

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Stable Plaque Psoriasis1
2CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)1
1CompletedOtherPsoriasis1

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/MSsplash10-014i-0093000000-2366ead8f11510918bb8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-fcbc7fd9735781a2883d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0192000000-487ed5881667b7101102
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9010000000-22da8c07c933821f6c17
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufs-0490000000-f4650ab5b27826743f3c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9321000000-12f295a3a02ce6bca6a0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.31923
predicted
DeepCCS 1.0 (2019)
[M+H]+178.67723
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.55608
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:34 / Updated at June 12, 2020 16:53