This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Etofylline nicotinate
- DrugBank Accession Number
- DB13842
- Background
Etofylline nicotinate, a theophylline derivative, is a drug that causes vasodilation and relaxation of smooth muscle.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Etofylline nicotinate (DB13842)
- Weight
- Average: 329.316
Monoisotopic: 329.112403983 - Chemical Formula
- C15H15N5O4
- Synonyms
- Not Available
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
- 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.Not Available
- Food Interactions
- Not Available
Categories
- ATC Codes
- C04AD04 — Etofylline nicotinate
- 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 / Alkaloids and derivatives / Pyridinecarboxylic acids / Pyrimidones / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Lactams / Ureas / Carboxylic acid esters show 7 more
- Substituents
- 6-oxopurine / Alkaloid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Imidazole show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SN6D1V68DL
- CAS number
- 13425-39-3
- InChI Key
- ZWIAODBBEZGVPY-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3
- IUPAC Name
- 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl pyridine-3-carboxylate
- SMILES
- CN1C2=C(N(CCOC(=O)C3=CC=CN=C3)C=N2)C(=O)N(C)C1=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 75285
- ChEBI
- 135405
- ChEMBL
- CHEMBL3707239
- ZINC
- ZINC000005425173
- Wikipedia
- Etofylline_nicotinate
Clinical Trials
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 3.18 mg/mL ALOGPS logP 0.46 ALOGPS logP 0.042 ChemAxon logS -2 ALOGPS pKa (Strongest Basic) 3.24 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 97.63 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 83.79 m3·mol-1 ChemAxon Polarizability 31.86 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 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
Drug created at June 23, 2017 20:49 / Updated at June 12, 2020 16:53