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
- QAV-680
- DrugBank Accession Number
- DB11658
- Background
QAV680 has been used in trials studying the treatment of Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for QAV-680 (DB11658)
- Weight
- Average: 358.41
Monoisotopic: 358.098728242 - Chemical Formula
- C18H18N2O4S
- Synonyms
- Not Available
- External IDs
- NVP-QAV680
- QAV680
- QAV690 FREE ACID
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AProstaglandin D2 receptor 2 antagonistHumans - 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.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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyridines
- Alternative Parents
- Benzenesulfonyl compounds / Substituted pyrroles / Pyridines and derivatives / Sulfones / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonyl group / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0E3D72URPD
- CAS number
- 872365-16-7
- InChI Key
- YOPFAMROKXHVCQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
- IUPAC Name
- 2-{1-[(4-methanesulfonylphenyl)methyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid
- SMILES
- CC1=C(CC(O)=O)C2=CC=CN=C2N1CC1=CC=C(C=C1)S(C)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11508736
- PubChem Substance
- 347828028
- ChemSpider
- 9683532
- BindingDB
- 50442299
- ChEMBL
- CHEMBL2442750
- ZINC
- ZINC000034600373
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 data2 Completed Treatment Allergic Rhinitis (AR) 1 somestatus stop reason just information to hide 2 Completed Treatment Asthma 1 somestatus stop reason just information to hide 2 Completed Treatment Seasonal Allergic Rhinitis 1 somestatus stop reason just information to hide 2 Terminated Treatment Asthma 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 0.0498 mg/mL ALOGPS logP 1.73 ALOGPS logP 1.37 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.37 Chemaxon pKa (Strongest Basic) 3.72 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.26 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 94.91 m3·mol-1 Chemaxon Polarizability 36.7 Å3 Chemaxon Number of Rings 3 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
- 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 splash10-0a4i-0009000000-f1ae5aba01b7f8389658 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-b692f415b576f1964571 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4m-0029000000-4a663817c49f6e614b77 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-2509000000-723ce10069641fda2813 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-007n-1392000000-68c0d2e88ec36662e393 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06vu-6944000000-c835eb5a18ab0767e2ed 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]- 175.90593 predictedDeepCCS 1.0 (2019) [M+H]+ 178.2639 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.0026 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Antagonist
- General Function
- Receptor for prostaglandin D2 (PGD2). Coupled to the G(i)-protein. Receptor activation may result in pertussis toxin-sensitive decreases in cAMP levels and Ca(2+) mobilization. PI3K signaling is also implicated in mediating PTGDR2 effects. PGD2 induced receptor internalization. CRTH2 internalization can be regulated by diverse kinases such as, PKC, PKA, GRK2, GPRK5/GRK5 and GRK6. Receptor activation is responsible, at least in part, in immune regulation and allergic/inflammation responses
- Specific Function
- G protein-coupled receptor activity
- Gene Name
- PTGDR2
- Uniprot ID
- Q9Y5Y4
- Uniprot Name
- Prostaglandin D2 receptor 2
- Molecular Weight
- 43267.15 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 20:38 / Updated at August 27, 2024 19:15