NAV

Lobucavir

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

Identification

Generic Name
Lobucavir
DrugBank Accession Number
DB12531
Background

Lobucavir has been used in trials studying the treatment of HIV Infections and Cytomegalovirus Infections.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 265.273
Monoisotopic: 265.117489363
Chemical Formula
C11H15N5O3
Synonyms
  • Lobucavir
External IDs
  • BMS-180194
  • SQ 34,514
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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
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.
DrugInteraction
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interactions in your software
1,2-BenzodiazepineThe therapeutic efficacy of 1,2-Benzodiazepine can be decreased when used in combination with Lobucavir.
AbametapirThe serum concentration of Lobucavir can be increased when it is combined with Abametapir.
AbataceptThe metabolism of Lobucavir can be increased when combined with Abatacept.
AbirateroneThe serum concentration of Lobucavir can be increased when it is combined with Abiraterone.
AcebutololThe risk or severity of adverse effects can be increased when Acebutolol is combined with Lobucavir.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Hypoxanthines
Alternative Parents
6-oxopurines / Pyrimidones / Aminopyrimidines and derivatives / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Primary alcohols / Organopnictogen compounds
show 2 more
Substituents
6-oxopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Hypoxanthine
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8U5PYQ1R2E
CAS number
127759-89-1
InChI Key
GWFOVSGRNGAGDL-FSDSQADBSA-N
InChI
InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1
IUPAC Name
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-6,9-dihydro-1H-purin-6-one
SMILES
NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)[C@H]2CO)C(=O)N1

References

General References
Not Available
PubChem Compound
60786
PubChem Substance
347828758
ChemSpider
54782
ChEMBL
CHEMBL23550
ZINC
ZINC000003781393
Wikipedia
Lobucavir

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableCompletedTreatmentCytomegalovirus (CMV) Infections / Human Immunodeficiency Virus (HIV) Infections1

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 Solubility7.54 mg/mLALOGPS
logP-1.2ALOGPS
logP-2.1Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)10.17Chemaxon
pKa (Strongest Basic)0.67Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area125.76 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity67.44 m3·mol-1Chemaxon
Polarizability26.1 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05ai-3490000000-c49c37b8dae5d30afe05
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-ce9158a3eedb9a3f8d0d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-02vi-0190000000-06e50a023754a61073d0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2920000000-dbc975af92b98cc40370
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-0940000000-38da96b898e61a3afbe9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pba-1910000000-4b41df03cca7d860de8b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-895fddbd544efb7fcc1b
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]-168.4984323
predicted
DarkChem Lite v0.1.0
[M-H]-155.11356
predicted
DeepCCS 1.0 (2019)
[M+H]+169.1919323
predicted
DarkChem Lite v0.1.0
[M+H]+157.47166
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.7000323
predicted
DarkChem Lite v0.1.0
[M+Na]+163.94147
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:44 / Updated at February 21, 2021 18:53