Identification
- Generic Name
- Opaviraline
- DrugBank Accession Number
- DB07884
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Opaviraline (DB07884)
- Weight
- Average: 280.2948
Monoisotopic: 280.122320625 - Chemical Formula
- C14H17FN2O3
- Synonyms
- Opaviraline
- External IDs
- GW-420867
- GW-420867X
- GW420867X
- HBY-1293
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- 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 acids and derivatives
- Alternative Parents
- Benzenoids / Aryl fluorides / Carbamate esters / Secondary carboxylic acid amides / Organic carbonic acids and derivatives / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides show 3 more
- Substituents
- Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q3A8EU2NMU
- CAS number
- 178040-94-3
- InChI Key
- KELNNWMENBUHNS-NSHDSACASA-N
- InChI
- InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
- IUPAC Name
- propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
- SMILES
- CC[C@@H]1N(C(=O)OC(C)C)C2=C(NC1=O)C=CC(F)=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 154048
- PubChem Substance
- 99444355
- ChemSpider
- 135763
- BindingDB
- 2955
- ChEMBL
- CHEMBL301370
- ZINC
- ZINC000003916138
- PDBe Ligand
- HBQ
- PDB Entries
- 2opp / 2opq / 2opr / 2ops
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.62 mg/mL ALOGPS logP 1.97 ALOGPS logP 2.64 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 12.28 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.64 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 72.37 m3·mol-1 Chemaxon Polarizability 27.69 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9031 Caco-2 permeable + 0.5481 P-glycoprotein substrate Substrate 0.6364 P-glycoprotein inhibitor I Inhibitor 0.8897 P-glycoprotein inhibitor II Non-inhibitor 0.6124 Renal organic cation transporter Non-inhibitor 0.918 CYP450 2C9 substrate Non-substrate 0.8653 CYP450 2D6 substrate Non-substrate 0.794 CYP450 3A4 substrate Substrate 0.6225 CYP450 1A2 substrate Non-inhibitor 0.5665 CYP450 2C9 inhibitor Non-inhibitor 0.6413 CYP450 2D6 inhibitor Non-inhibitor 0.9126 CYP450 2C19 inhibitor Inhibitor 0.6408 CYP450 3A4 inhibitor Non-inhibitor 0.5817 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6053 Ames test Non AMES toxic 0.7063 Carcinogenicity Non-carcinogens 0.8385 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5156 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.977 hERG inhibition (predictor II) Non-inhibitor 0.6682
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:26 / Updated at February 21, 2021 18:52