CVT-6883
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- CVT-6883
- DrugBank Accession Number
- DB05936
- Background
CVT-6883 is a selective, potent and orally available A2B-adenosine receptor antagonist which CV Therapeutics is investigating for the potential treatment of asthma and other conditions related to inflammation and fibrosis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 446.434
Monoisotopic: 446.167808429 - Chemical Formula
- C21H21F3N6O2
- Synonyms
- Not Available
- External IDs
- GS-6201
Pharmacology
- Indication
Investigated for use/treatment in asthma.
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosine receptor A2b Not Available Humans - 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 xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- Xanthines
- Alternative Parents
- 6-oxopurines / Trifluoromethylbenzenes / Alkaloids and derivatives / Pyrimidones / Vinylogous amides / Heteroaromatic compounds / Imidazoles / Pyrazoles / Lactams / Ureas show 7 more
- Substituents
- 6-oxopurine / Alkaloid or derivatives / Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 67CKV7X08G
- CAS number
- 752222-83-6
- InChI Key
- KOYXXLLNCXWUNF-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)
- IUPAC Name
- 3-ethyl-1-propyl-8-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- SMILES
- CCCN1C(=O)N(CC)C2=C(NC(=N2)C2=CN(CC3=CC=CC(=C3)C(F)(F)F)N=C2)C1=O
References
- General References
- Mustafa SJ, Nadeem A, Fan M, Zhong H, Belardinelli L, Zeng D: Effect of a specific and selective A(2B) adenosine receptor antagonist on adenosine agonist AMP and allergen-induced airway responsiveness and cellular influx in a mouse model of asthma. J Pharmacol Exp Ther. 2007 Mar;320(3):1246-51. Epub 2006 Dec 11. [Article]
- Sun CX, Zhong H, Mohsenin A, Morschl E, Chunn JL, Molina JG, Belardinelli L, Zeng D, Blackburn MR: Role of A2B adenosine receptor signaling in adenosine-dependent pulmonary inflammation and injury. J Clin Invest. 2006 Aug;116(8):2173-2182. [Article]
- External Links
- ChemSpider
- 9445792
- BindingDB
- 50236738
- ChEMBL
- CHEMBL260933
- ZINC
- ZINC000029055563
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 0.014 mg/mL ALOGPS logP 3.41 ALOGPS logP 3.52 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 6.65 Chemaxon pKa (Strongest Basic) 1.69 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 87.12 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 133.55 m3·mol-1 Chemaxon Polarizability 44.1 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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 splash10-0002-0000900000-f030495bbd7342ad287c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0015900000-557c00aaee18b89017a2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002s-0007900000-834d94f45f8654dc8709 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0lds-0009300000-4cf5cf80ea9ad3d669c8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01r2-0019800000-bb385553185c5028fc0d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0296-2195500000-7ffc827204f6d426dd94 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]- 200.14433 predictedDeepCCS 1.0 (2019) [M+H]+ 202.53989 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.59499 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenosine receptor A2b
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- G-protein coupled adenosine receptor activity
- Specific Function
- Receptor for adenosine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase.
- Gene Name
- ADORA2B
- Uniprot ID
- P29275
- Uniprot Name
- Adenosine receptor A2b
- Molecular Weight
- 36332.655 Da
Drug created at November 18, 2007 18:28 / Updated at June 12, 2020 16:52