Danoprevir
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Name
- Danoprevir
- Accession Number
- DB11779
- Description
Danoprevir has been used in trials studying the treatment of Hepatitis C, Chronic.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Danoprevir (DB11779)
- Weight
- Average: 731.84
Monoisotopic: 731.300027418 - Chemical Formula
- C35H46FN5O9S
- Synonyms
- Danoprevir
- External IDs
- R-05190591
- R05190591
- RO-5190591
- RO5190591
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Danoprevir is a NS3/4A protease inhibitor. The HCV NS3/4A protease is an attractive drug target because of its potential involvement in viral replication and suppressive effects on host response to viral infection. Inhibitors of the HCV protease, such as Danoprevir, represent a promising new class of drugs for HCV.
Target Actions Organism UGenome 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbemaciclib The metabolism of Abemaciclib can be decreased when combined with Danoprevir. Acalabrutinib The metabolism of Acalabrutinib can be decreased when combined with Danoprevir. Acenocoumarol The serum concentration of Acenocoumarol can be increased when it is combined with Danoprevir. Albendazole The metabolism of Albendazole can be decreased when combined with Danoprevir. Alectinib The metabolism of Alectinib can be decreased when combined with Danoprevir. Alfuzosin The metabolism of Alfuzosin can be decreased when combined with Danoprevir. Almotriptan The metabolism of Almotriptan can be decreased when combined with Danoprevir. Alpelisib The metabolism of Alpelisib can be decreased when combined with Danoprevir. Alprazolam The metabolism of Alprazolam can be decreased when combined with Danoprevir. Aminophylline The metabolism of Aminophylline can be decreased when combined with Danoprevir. 
Improve patient outcomesBuild effective decision support tools with the industry’s most comprehensive drug-drug interaction checker.Learn more - Food Interactions
- Not Available
Products
Comprehensive & structured drug product infoFrom application numbers to product codes, connect different identifiers through our commercial datasets.Easily connect various identifiers back to our datasets- Product Ingredients
Ingredient UNII CAS InChI Key Danoprevir sodium 217RJI972K 916826-48-7 GXYYUDQAGCVAGJ-HHGSPMIASA-M
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Cyclic peptides
- Alternative Parents
- Macrolactams / Alpha amino acid amides / Isoindoles / Isoindolines / Aryl fluorides / Benzenoids / Cyclopropanecarboxylic acids and derivatives / Tertiary carboxylic acid amides / Pyrrolidines / Organosulfonic acids and derivatives show 12 more
- Substituents
- Alpha-amino acid amide / Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbamic acid ester / Carbonic acid derivative show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- 911Z9PCQ5F
- CAS number
- 850876-88-9
- InChI Key
- ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
- InChI
- InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
- IUPAC Name
- (1S,4R,6S,7Z,14S,18R)-14-{[(tert-butoxy)carbonyl]amino}-4-[(cyclopropanesulfonyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-18-yl 4-fluoro-2,3-dihydro-1H-isoindole-2-carboxylate
- SMILES
- CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1CC2=CC=CC(F)=C2C1)C(=O)NS(=O)(=O)C1CC1
References
- General References
- He Y, King MS, Kempf DJ, Lu L, Lim HB, Krishnan P, Kati W, Middleton T, Molla A: Relative replication capacity and selective advantage profiles of protease inhibitor-resistant hepatitis C virus (HCV) NS3 protease mutants in the HCV genotype 1b replicon system. Antimicrob Agents Chemother. 2008 Mar;52(3):1101-10. Epub 2007 Dec 17. [PubMed:18086851]
- External Links
- PubChem Compound
- 11285588
- PubChem Substance
- 347828129
- ChemSpider
- 9460579
- ChEMBL
- CHEMBL258734
- ZINC
- ZINC000029058869
- Wikipedia
- Danoprevir
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Completed Treatment Coronavirus Disease 2019 (COVID‑19) 1 3 Completed Treatment Chronic Hepatitis C Virus (HCV) Infection 1 2 Completed Treatment Chronic Hepatitis C Virus (HCV) Infection 9 2 Withdrawn Treatment Chronic Hepatitis C Virus (HCV) Infection 1 2, 3 Completed Treatment Hepatitis C Virus (HCV) Infection 1 1 Completed Not Available Healthy Volunteers 10 1 Completed Treatment Chronic Hepatitis C Virus (HCV) Infection 2 1 Completed Treatment Healthy Volunteers 7 1 Completed Treatment Hepatitis C Virus (HCV) 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 0.0413 mg/mL ALOGPS logP 2.37 ALOGPS logP 2.55 ChemAxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.77 ChemAxon pKa (Strongest Basic) -3.5 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 180.52 Å2 ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 181.9 m3·mol-1 ChemAxon Polarizability 74.82 Å3 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 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 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
Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Accelerate your drug discovery research with our ADMET & drug target dataset
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26664
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327198.77 Da
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- No
- Actions
- Inhibitor
- General Function
- Vitamin d3 25-hydroxylase activity
- Specific Function
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
- Gene Name
- CYP3A4
- Uniprot ID
- P08684
- Uniprot Name
- Cytochrome P450 3A4
- Molecular Weight
- 57342.67 Da
References
- Drug Interactions & Labeling - FDA [Link]
Drug created on October 20, 2016 20:47 / Updated on February 21, 2021 18:53