MK-0249

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
MK-0249
Accession Number
DB11910
Type
Small Molecule
Groups
Investigational
Description

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.

Structure
Thumb
Synonyms
Not Available
External IDs
MK0249
Categories
UNII
KF50235Q04
CAS number
1167574-41-5
Weight
Average: 431.459
Monoisotopic: 431.182061514
Chemical Formula
C23H24F3N3O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11697697
PubChem Substance
347828242
ChemSpider
9872422
BindingDB
50262939
ChEMBL
CHEMBL476323

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentAlzheimer's Disease (AD) / Dementias1
2CompletedTreatmentAlzheimer's Disease (AD)1
2CompletedTreatmentAttention Deficit Disorder With Hyperactivity (ADHD)1
2CompletedTreatmentSchizophrenia, paranoid type1
2TerminatedTreatmentExcessive Daytime Sleepiness / Hypopnoea Syndrome / Sleep Apnea, Obstructive1

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
PropertyValueSource
Water Solubility0.00312 mg/mLALOGPS
logP4.31ALOGPS
logP3.86ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)9.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.14 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity114.93 m3·mol-1ChemAxon
Polarizability44.04 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Quinazoline / Phenoxy compound / Phenol ether / Alkyl aryl ether / Pyrimidone / Monocyclic benzene moiety / Pyrimidine / Benzenoid / N-alkylpyrrolidine / Heteroaromatic compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:59 / Updated on June 04, 2019 07:28