Rovafovir etalafenamide

Identification

Generic Name

Rovafovir etalafenamide

DrugBank Accession Number

DB14903

Background

Rovafovir etalafenamide is under investigation in clinical trial NCT03472326 (Efficacy of GS-9131 Functional Monotherapy in HIV-1-Infected Adults Failing a Nucleos(t)Ide Reverse Transcriptase Inhibitor-Containing Regimen).

Type

Small Molecule

Groups

Investigational

Structure

3D

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MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for Rovafovir etalafenamide (DB14903)

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Weight

Average: 506.431
Monoisotopic: 506.147897678

Chemical Formula

C₂₁H₂₄FN₆O₆P

Synonyms

• Rovafovir etalafenamide

External IDs

• GS-9131

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Pharmacology

Indication

Not Available

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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">

Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">

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

• Anti-HIV Agents
• Anti-Infective Agents
• Anti-Retroviral Agents
• Antiviral Agents
• Enzyme Inhibitors
• Heterocyclic Compounds, Fused-Ring
• Nucleic Acid Synthesis Inhibitors
• Purines
• Reverse Transcriptase Inhibitors

Chemical TaxonomyProvided by Classyfire

Description

This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Alanine and derivatives / 6-aminopurines / Phenoxy compounds / Aminopyrimidines and derivatives / Primary aromatic amines / Phosphonic amide esters / Phosphonic acid esters / N-substituted imidazoles / Imidolactams / Dihydrofurans / Heteroaromatic compounds / Carboxylic acid esters / Vinyl fluorides / Acetals / Oxacyclic compounds / Azacyclic compounds / Fluoroalkenes / Monocarboxylic acids and derivatives / Organophosphorus compounds / Organofluorides / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds

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Substituents

6-aminopurine / Acetal / Alanine or derivatives / Alpha-amino acid ester / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxylic acid ester / Dihydrofuran / Fluoroalkene / Haloalkene / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyrimidine / Imidolactam / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / N-substituted imidazole / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organofluoride / Organohalogen compound / Organoheterocyclic compound / Organonitrogen compound / Organooxygen compound / Organophosphonic acid derivative / Organophosphorus compound / Organopnictogen compound / Oxacycle / Phenoxy compound / Phosphonic acid ester / Phosphonic amide ester / Primary amine / Primary aromatic amine / Purine / Pyrimidine / Vinyl fluoride / Vinyl halide

show 34 more

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Affected organisms

Not Available

Chemical Identifiers

UNII

U8S0IC8DY7

CAS number

912809-27-9

InChI Key

OCJRRXHWPBXZSU-BJBBEUPESA-N

InChI

InChI=1S/C21H24FN6O6P/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25)/t13-,16-,20+,35+/m0/s1

IUPAC Name

ethyl (2S)-2-{[(R)-({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate

SMILES

CCOC(=O)[C@H](C)N[P@@](=O)(CO[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)C(F)=C1)OC1=CC=CC=C1

References

General References

Not Available

External Links

ChemSpider

34553889

ZINC

ZINC000034820804

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">

Phase	Status	Purpose	Conditions	Count
2	Terminated	Treatment	Human Immunodeficiency Virus Type 1 (HIV-1) Infection	1

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

Property	Value	Source
Water Solubility	0.459 mg/mL	ALOGPS
logP	1.44	ALOGPS
logP	1.49	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.36	Chemaxon
pKa (Strongest Basic)	3.91	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	152.71 Å2	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	122.9 m3·mol-1	Chemaxon
Polarizability	47.88 Å3	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9002000000-8bb8d24b5dc186223f57
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-1106920000-9ebc436e2c08c12d9413
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9103100000-ec8c6f7f8a42d558497c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9424120000-eaf5edff500b37b289b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-3901100000-3ebc8736c4cca37b82f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-4911000000-0872e7cd96acdfc4eb24

Chromatographic Properties

Collision Cross Sections (CCS)

Not Available

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Drug created at May 20, 2019 14:33 / Updated at February 21, 2021 18:55