MK-0249
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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
- MK-0249
- DrugBank Accession Number
- DB11910
- Background
MK0249 has been used in trials studying the treatment of Hypopnea Syndrome, Alzheimer's Disease, Paranoid Schizophrenia, Sleep Apnea, Obstructive, and Excessive Daytime Sleepiness, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 431.459
Monoisotopic: 431.182061514 - Chemical Formula
- C23H24F3N3O2
- Synonyms
- Not Available
- External IDs
- MK0249
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 quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolines
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Pyrimidones / Alkyl aryl ethers / N-alkylpyrrolidines / Heteroaromatic compounds / Trialkylamines / Lactams / Azacyclic compounds / Organofluorides show 3 more
- Substituents
- Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KF50235Q04
- CAS number
- 1167574-41-5
- InChI Key
- DDDZBLNULGDPGA-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3
- IUPAC Name
- 2-methyl-3-{4-[3-(pyrrolidin-1-yl)propoxy]phenyl}-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
- SMILES
- CC1=NC2=CC=CC(=C2C(=O)N1C1=CC=C(OCCCN2CCCC2)C=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11697697
- PubChem Substance
- 347828242
- ChemSpider
- 9872422
- BindingDB
- 50262939
- ChEMBL
- CHEMBL476323
- ZINC
- ZINC000038269036
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Alzheimer's Disease (AD) 1 2 Completed Treatment Attention Deficit Hyperactivity Disorder (ADHD) 1 2 Completed Treatment Schizophrenia, paranoid type 1 2 Terminated Treatment Excessive Daytime Sleepiness / Hypopnoea Syndrome / Obstructive Sleep Apnea (OSA) 1 1 Terminated Treatment Alzheimer's Disease (AD) / Dementia 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 0.00312 mg/mL ALOGPS logP 4.31 ALOGPS logP 3.86 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) 9.37 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 45.14 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 114.93 m3·mol-1 Chemaxon Polarizability 44.04 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 splash10-001i-0003900000-7cdf94b615a84a94e50f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-c7db14b5bd89fc507c64 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0001900000-891bf8ad83d56c2a9dfa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1004900000-b125e9e14afce9ed6509 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9403100000-1640481da6a3325681ba Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0049200000-68a4edcf34a30231e6f6 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]- 191.81517 predictedDeepCCS 1.0 (2019) [M+H]+ 194.17319 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.87163 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:59 / Updated at June 12, 2020 16:53