Filibuvir

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

Identification

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Name
Filibuvir
Accession Number
DB11878
Type
Small Molecule
Groups
Investigational
Description

Filibuvir has been used in trials studying the treatment of Hepatitis, Hepatitis C, and Chronic Hepatitis C.

Structure
Thumb
Synonyms
Not Available
External IDs
PF-00868554 / PF-868554
Categories
UNII
198J479Y2L
CAS number
877130-28-4
Weight
Average: 503.6358
Monoisotopic: 503.289640075
Chemical Formula
C29H37N5O3
InChI Key
SLVAPEZTBDBAPI-GDLZYMKVSA-N
InChI
InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1
IUPAC Name
(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-4-hydroxy-5,6-dihydro-2H-pyran-2-one
SMILES
CCC1=CC(CC[C@@]2(CC(O)=C(CC3=NN4C(=N3)N=C(C)C=C4C)C(=O)O2)C2CCCC2)=CC(CC)=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
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

References

General References
Not Available
External Links
PubChem Compound
54708673
PubChem Substance
347828215
ChemSpider
23333839
ChEMBL
CHEMBL490672
HET
AG0
Wikipedia
Filibuvir
PDB Entries
3frz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHepatitis C Viral Infection1
1CompletedBasic ScienceHepatitis C Virus (HCV) Infection2
1CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1
1CompletedTreatmentHepatitis C Viral Infection1
1CompletedTreatmentHepatitis C Virus (HCV) Infection1
1CompletedTreatmentHepatitis C Virus (HCV) Infection / Hepatitis, Chronic1
2CompletedTreatmentHepatitis C Viral Infection1
2CompletedTreatmentHepatitis / Hepatitis C Viral Infection1

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 Solubility0.0104 mg/mLALOGPS
logP5.13ALOGPS
logP4.85ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)7.03ChemAxon
pKa (Strongest Basic)6.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area102.5 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity154.91 m3·mol-1ChemAxon
Polarizability56.99 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazolopyrimidines
Sub Class
Not Available
Direct Parent
Triazolopyrimidines
Alternative Parents
Dihydropyranones / Pyrimidines and pyrimidine derivatives / Pyridines and derivatives / Vinylogous acids / Triazoles / Enoate esters / Heteroaromatic compounds / Lactones / Azacyclic compounds / Oxacyclic compounds
show 6 more
Substituents
Triazolopyrimidine / Dihydropyranone / Pyran / Pyridine / Pyrimidine / Azole / Triazole / 1,2,4-triazole / Heteroaromatic compound / Enoate ester
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:56 / Updated on September 02, 2019 19:32