Identification
- Generic Name
- Emivirine
- DrugBank Accession Number
- DB08188
- Background
Emivirine has been used in trials studying the treatment of HIV Infections.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Emivirine (DB08188)
- Weight
- Average: 302.3682
Monoisotopic: 302.16304258 - Chemical Formula
- C17H22N2O3
- Synonyms
- 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione
- 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil
- Emivirine
- External IDs
- MKC-442
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.
Drug Interaction Integrate drug-drug
interactions in your softwareAdenovirus type 7 vaccine live The therapeutic efficacy of Adenovirus type 7 vaccine live can be decreased when used in combination with Emivirine. Anthrax vaccine The therapeutic efficacy of Anthrax vaccine can be decreased when used in combination with Emivirine. Bacillus calmette-guerin substrain connaught live antigen The therapeutic efficacy of Bacillus calmette-guerin substrain connaught live antigen can be decreased when used in combination with Emivirine. Bacillus calmette-guerin substrain russian BCG-I live antigen The therapeutic efficacy of Bacillus calmette-guerin substrain russian BCG-I live antigen can be decreased when used in combination with Emivirine. Bacillus calmette-guerin substrain tice live antigen The therapeutic efficacy of Bacillus calmette-guerin substrain tice live antigen can be decreased when used in combination with Emivirine. BCG vaccine The therapeutic efficacy of BCG vaccine can be decreased when used in combination with Emivirine. Human adenovirus e serotype 4 strain cl-68578 antigen The therapeutic efficacy of Human adenovirus e serotype 4 strain cl-68578 antigen can be decreased when used in combination with Emivirine. Rubella virus vaccine The therapeutic efficacy of Rubella virus vaccine can be decreased when used in combination with Emivirine. Typhoid Vaccine Live The therapeutic efficacy of Typhoid Vaccine Live can be decreased when used in combination with Emivirine. Varicella zoster vaccine (live/attenuated) The therapeutic efficacy of Varicella zoster vaccine (live/attenuated) can be decreased when used in combination with Emivirine. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
Products
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- International/Other Brands
- Coactinon
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidones
- Alternative Parents
- Hydropyrimidines / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide show 7 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidone (CHEBI:44143)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X87G8IX72O
- CAS number
- 149950-60-7
- InChI Key
- MLILORUFDVLTSP-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
- IUPAC Name
- 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- CCOCN1C(=O)NC(=O)C(C(C)C)=C1CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- KEGG Drug
- D01055
- PubChem Compound
- 65013
- PubChem Substance
- 99444659
- ChemSpider
- 58529
- BindingDB
- 2337
- ChEBI
- 44143
- ChEMBL
- CHEMBL35033
- ZINC
- ZINC000001536588
- PDBe Ligand
- MKC
- Wikipedia
- Emivirine
- PDB Entries
- 1rt1
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 2 2 Terminated Treatment Human Immunodeficiency Virus (HIV) Infections 2 Not Available Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1
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 0.116 mg/mL ALOGPS logP 2.57 ALOGPS logP 2.77 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 10.23 Chemaxon pKa (Strongest Basic) -3.9 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 6 Chemaxon Refractivity 85.41 m3·mol-1 Chemaxon Polarizability 32.87 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 + 0.9969 Blood Brain Barrier + 0.9483 Caco-2 permeable - 0.5086 P-glycoprotein substrate Substrate 0.7355 P-glycoprotein inhibitor I Inhibitor 0.6713 P-glycoprotein inhibitor II Non-inhibitor 0.9163 Renal organic cation transporter Non-inhibitor 0.6774 CYP450 2C9 substrate Non-substrate 0.7898 CYP450 2D6 substrate Non-substrate 0.9116 CYP450 3A4 substrate Substrate 0.6158 CYP450 1A2 substrate Non-inhibitor 0.6647 CYP450 2C9 inhibitor Non-inhibitor 0.8239 CYP450 2D6 inhibitor Non-inhibitor 0.8929 CYP450 2C19 inhibitor Non-inhibitor 0.7768 CYP450 3A4 inhibitor Non-inhibitor 0.7367 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7223 Ames test Non AMES toxic 0.7342 Carcinogenicity Non-carcinogens 0.7524 Biodegradation Not ready biodegradable 0.7093 Rat acute toxicity 2.5156 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.911 hERG inhibition (predictor II) Inhibitor 0.5637
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 21:29 / Updated at February 21, 2021 18:52