NAV

PSI-352938

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

Identification

Generic Name
PSI-352938
DrugBank Accession Number
DB12896
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 431.361
Monoisotopic: 431.136998642
Chemical Formula
C16H23FN5O6P
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
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
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
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
Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Ether / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3Z30JH9QX1
CAS number
1199809-32-9
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

References

General References
Not Available
PubChem Compound
45102284
PubChem Substance
347829049
ChemSpider
32702220
ZINC
ZINC000068243819

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1
1CompletedTreatmentHepatitis 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/MSsplash10-001i-0003900000-20ded206cb2f717b53d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0003900000-03447e7ea7c6d3c62182
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009200000-1e65ca65dba81b0c69a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003u-3109300000-17ec26dc55601c7dfb74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0019100000-260c7ba23e028769d363
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mo-2109200000-5c1e468e906c5c15eaa0
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]-190.55518
predicted
DeepCCS 1.0 (2019)
[M+H]+192.95073
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.86327
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:04 / Updated at June 12, 2020 16:53