Dianicline
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Dianicline
- DrugBank Accession Number
- DB12125
- Background
Dianicline has been used in trials studying the treatment of Smoking, Smoking Cessation, and Tobacco Use Cessation.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 216.284
Monoisotopic: 216.126263143 - Chemical Formula
- C13H16N2O
- Synonyms
- Dianicline
Pharmacology
- Indication
Not Available
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- 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. 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 pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyranopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyranopyridines
- Alternative Parents
- Azepanes / Aralkylamines / Alkyl aryl ethers / Pyridines and derivatives / Piperidines / N-alkylpyrrolidines / Heteroaromatic compounds / Trialkylamines / Oxacyclic compounds / Azacyclic compounds show 1 more
- Substituents
- Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azepane / Ether / Heteroaromatic compound / Hydrocarbon derivative / N-alkylpyrrolidine show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Y0SNM34C6O
- CAS number
- 292634-27-6
- InChI Key
- SUPRUPHAEXPGPF-QWHCGFSZSA-N
- InChI
- InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1
- IUPAC Name
- (1R,10S,13S)-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene
- SMILES
- C1C[C@@]23C[N@@]1CC[C@@H]2OC1=C(C3)N=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10176764
- PubChem Substance
- 347828424
- ChemSpider
- 8352269
- BindingDB
- 50170601
- ChEMBL
- CHEMBL187927
- ZINC
- ZINC000003966685
- Wikipedia
- Dianicline
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Smoking 1 3 Completed Treatment Smoking, Cessation / Tobacco Use Cessation 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 38.6 mg/mL ALOGPS logP 1.13 ALOGPS logP 0.6 Chemaxon logS -0.75 ALOGPS pKa (Strongest Basic) 9.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 25.36 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 61.06 m3·mol-1 Chemaxon Polarizability 23.68 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-3960000000-e7d6b7a9c73816dc0597 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-f8f221bfc68dccdf79b3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0290000000-9e4c2e31f907fa5f98c3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-99b21dd342b9c14fd448 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-9100000000-08cf08c2f5c5ee649aa1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-12d08792896531238866 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-3910000000-0a0ee76340fa2dea2062 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]- 150.69885 predictedDeepCCS 1.0 (2019) [M+H]+ 153.09485 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.00737 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:24 / Updated at February 21, 2021 18:53