Vesatolimod
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Vesatolimod
- DrugBank Accession Number
- DB12687
- Background
Vesatolimod has been used in trials studying the treatment of Hepatitis B and Chronic Hepatitis B.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 410.522
Monoisotopic: 410.24302423 - Chemical Formula
- C22H30N6O2
- Synonyms
- Vesatolimod
- External IDs
- GS-9620
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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AToll-like receptor 7 modulatorHumans - 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. View sample adverse effects data in our new Data Library!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 Vesatolimod. Anthrax vaccine The therapeutic efficacy of Anthrax vaccine can be decreased when used in combination with Vesatolimod. 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 Vesatolimod. 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 Vesatolimod. 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 Vesatolimod. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Pteridines and derivatives
- Alternative Parents
- Alpha amino acids and derivatives / Phenylmethylamines / Dialkylarylamines / Benzylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Aralkylamines / N-alkylpyrrolidines / Imidolactams / Heteroaromatic compounds show 8 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzylamine show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O8M467C50G
- CAS number
- 1228585-88-3
- InChI Key
- VFOKSTCIRGDTBR-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
- IUPAC Name
- 4-amino-2-butoxy-8-({3-[(pyrrolidin-1-yl)methyl]phenyl}methyl)-5,6,7,8-tetrahydropteridin-6-one
- SMILES
- CCCCOC1=NC(N)=C2NC(=O)CN(CC3=CC=CC(CN4CCCC4)=C3)C2=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46241268
- PubChem Substance
- 347828889
- ChemSpider
- 27289075
- BindingDB
- 50440284
- ChEMBL
- CHEMBL2424780
- ZINC
- ZINC000095616590
- PDBe Ligand
- 9JR
- PDB Entries
- 5zsj
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample dataNot Available Terminated Not Available Chronic Hepatitis B Infection 1 somestatus stop reason just information to hide 2 Active Not Recruiting Treatment Human Immunodeficiency Virus Type 1 (HIV-1) Infection 1 somestatus stop reason just information to hide 2 Completed Basic Science Human Immunodeficiency Virus Infection(HIV)/Acquired Immunodeficiency Syndrome (AIDS) 1 somestatus stop reason just information to hide 2 Completed Treatment Chronic Hepatitis B Infection 2 somestatus stop reason just information to hide 1 Completed Treatment HBV / Viral Hepatitis B 1 somestatus stop reason just information to hide
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 0.0637 mg/mL ALOGPS logP 2.95 ALOGPS logP 3.37 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 11.32 Chemaxon pKa (Strongest Basic) 9.19 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.61 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 121.76 m3·mol-1 Chemaxon Polarizability 45.9 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes 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 splash10-03di-0000900000-817383346cc6500de74b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0001900000-6d8c464dd67da6b368e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1105900000-c97eefba37b8f5d0ba9a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0015900000-5043459d129ba51e5343 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08gr-1179100000-4c707df4eedc516d1b66 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fc0-0229000000-7742f06284adec3fa0fb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.5113635 predictedDarkChem Lite v0.1.0 [M-H]- 206.60738 predictedDeepCCS 1.0 (2019) [M+H]+ 209.5396635 predictedDarkChem Lite v0.1.0 [M+H]+ 208.96712 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.7432635 predictedDarkChem Lite v0.1.0 [M+Na]+ 216.12828 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsToll-like receptor 7
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- Endosomal receptor that plays a key role in innate and adaptive immunity (PubMed:14976261, PubMed:32433612). Controls host immune response against pathogens through recognition of uridine-containing single strand RNAs (ssRNAs) of viral origin or guanosine analogs (PubMed:12738885, PubMed:27742543, PubMed:31608988, PubMed:32706371, PubMed:35477763). Upon binding to agonists, undergoes dimerization that brings TIR domains from the two molecules into direct contact, leading to the recruitment of TIR-containing downstream adapter MYD88 through homotypic interaction (PubMed:27742543). In turn, the Myddosome signaling complex is formed involving IRAK4, IRAK1, TRAF6, TRAF3 leading to activation of downstream transcription factors NF-kappa-B and IRF7 to induce pro-inflammatory cytokines and interferons, respectively (PubMed:27742543, PubMed:32706371)
- Specific Function
- double-stranded RNA binding
- Gene Name
- TLR7
- Uniprot ID
- Q9NYK1
- Uniprot Name
- Toll-like receptor 7
- Molecular Weight
- 120920.8 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 20, 2016 23:38 / Updated at August 27, 2024 19:16