PSI-352938

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
PSI-352938
Accession Number
DB12896
Type
Small Molecule
Groups
Investigational
Description

PSI-352938 has been used in trials studying the treatment of Hepatitis C and Hepatitis C, Chronic.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
3Z30JH9QX1
CAS number
1199809-32-9
Weight
Average: 431.361
Monoisotopic: 431.136998642
Chemical Formula
C16H23FN5O6P
InChI Key
PVRFQJIRERYGTQ-DSQUMVBZSA-N
InChI
InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t9-,11-,14-,16-,29+/m1/s1
IUPAC Name
(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxy-9H-purin-9-yl)-7-fluoro-7-methyl-2-(propan-2-yloxy)-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one
SMILES
CCOC1=C2N=CN([C@@H]3O[C@@H]4CO[P@@](=O)(OC(C)C)O[C@H]4[C@@]3(C)F)C2=NC(N)=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
45102284
PubChem Substance
347829049
ChemSpider
32702220

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHepatitis C Viral Infection1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) 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 Solubility2.77 mg/mLALOGPS
logP1.82ALOGPS
logP1.88ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)3.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area132.84 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.04 m3·mol-1ChemAxon
Polarizability40.95 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 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
Aminopyrimidines and derivatives / Alkyl aryl ethers / Phosphate esters / N-substituted imidazoles / Oxolanes / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Primary amines / Organofluorides
show 3 more
Substituents
Hypoxanthine / Alkyl aryl ether / Aminopyrimidine / N-substituted imidazole / Organic phosphoric acid derivative / Phosphoric acid ester / Pyrimidine / Azole / Imidazole / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:04 / Updated on September 02, 2019 19:49