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Filociclovir

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

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Data Packages
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Identification

Generic Name
Filociclovir
DrugBank Accession Number
DB12438
Background

Filociclovir is under investigation in clinical trial NCT01433835 (Safety and Pharmacokinetics of Single Oral Doses of Filociclovir in Healthy Volunteers).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 263.257
Monoisotopic: 263.101839299
Chemical Formula
C11H13N5O3
Synonyms
  • Filociclovir
External IDs
  • MBX-400
  • ZSM-162
  • ZSM-I 62
  • ZSM-I62
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
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 / Organic oxides
show 1 more
Substituents
6-oxopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Hypoxanthine
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
EAO0TD9B13
CAS number
632325-71-4
InChI Key
KMUNHOKTIVSFRA-KXFIGUGUSA-N
InChI
InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-
IUPAC Name
2-amino-9-{[(1Z)-2,2-bis(hydroxymethyl)cyclopropylidene]methyl}-6,9-dihydro-1H-purin-6-one
SMILES
NC1=NC2=C(N=CN2\C=C2\CC2(CO)CO)C(=O)N1

References

General References
Not Available
PubChem Compound
3006048
PubChem Substance
347828679
ChemSpider
2276035
BindingDB
50330328
ChEMBL
CHEMBL265948
ZINC
ZINC000027651900

Clinical Trials

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1CompletedTreatmentCytomegalovirus (CMV) Infections1somestatusstop reasonjust information to hide
1CompletedTreatmentHealthy Adult Subjects1somestatusstop reasonjust information to hide

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 Solubility6.62 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.2Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)10.15Chemaxon
pKa (Strongest Basic)0.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area125.76 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity67.34 m3·mol-1Chemaxon
Polarizability25.91 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-MSsplash10-001i-2890000000-b5d4ec5c6fa4c942a7aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-86c153d5607d337952b3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1090000000-a5a153e253d3a826672e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0j59-1190000000-d9dfff594e9d276c7aa0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-0590000000-9a5eaa10a3f94e1a31a6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0980000000-5ddecf61e34f013ad8e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-1930000000-008af1174b06a43bb3df
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]-168.0750573
predicted
DarkChem Lite v0.1.0
[M-H]-154.2559
predicted
DeepCCS 1.0 (2019)
[M+H]+166.7443573
predicted
DarkChem Lite v0.1.0
[M+H]+156.6139
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.0186573
predicted
DarkChem Lite v0.1.0
[M+Na]+162.70705
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:23 / Updated at February 21, 2021 18:53