MK-0777

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-0777
Accession Number
DB12238
Type
Small Molecule
Groups
Investigational
Description

MK-0777 has been used in trials studying the treatment of Schizophrenia, Anxiety Disorder, and Generalized Anxiety Disorder.

Structure
Thumb
Synonyms
Not Available
External IDs
MK0777 / TPA-023 / TPA023
Categories
Not Available
UNII
1FI3KTC550
CAS number
252977-51-8
Weight
Average: 395.442
Monoisotopic: 395.186986519
Chemical Formula
C20H22FN7O
InChI Key
QKIWQBLNTSQOLY-UHFFFAOYSA-N
InChI
InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
IUPAC Name
5-({[7-tert-butyl-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-ethyl-1H-1,2,4-triazole
SMILES
CCN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=CC=CC=C1F

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
9908684
PubChem Substance
347828517
ChemSpider
8084336
BindingDB
50176771
ChEMBL
CHEMBL200177
Wikipedia
TPA-023

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAnxiety Disorders2
2CompletedTreatmentGeneralized Anxiety Disorder (GAD)2
2CompletedTreatmentSchizophrenic Disorders2

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 Solubility0.0155 mg/mLALOGPS
logP3.36ALOGPS
logP3.74ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)1.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area83.02 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity141.52 m3·mol-1ChemAxon
Polarizability41.31 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Triazoles
Direct Parent
Phenyl-1,2,4-triazoles
Alternative Parents
Triazolopyridazines / Fluorobenzenes / Alkyl aryl ethers / Pyridazines and derivatives / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
Phenyl-1,2,4-triazole / Triazolopyridazine / Alkyl aryl ether / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Benzenoid / Pyridazine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:41 / Updated on June 04, 2019 07:34