MK-0777

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

Identification

Generic Name
MK-0777
DrugBank Accession Number
DB12238
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 395.442
Monoisotopic: 395.186986519
Chemical Formula
C20H22FN7O
Synonyms
Not Available
External IDs
  • MK0777
  • TPA-023
  • TPA023

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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Ether / Fluorobenzene / Halobenzene / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1FI3KTC550
CAS number
252977-51-8
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

References

General References
Not Available
PubChem Compound
9908684
PubChem Substance
347828517
ChemSpider
8084336
BindingDB
50176771
ChEMBL
CHEMBL200177
ZINC
ZINC000000602381
Wikipedia
TPA-023

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAnxiety Disorders2
2CompletedTreatmentGeneralized Anxiety Disorder2
2CompletedTreatmentSchizophrenia2

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/MSsplash10-0002-0009000000-989c7e4cc0a4daf28abf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r7-0009000000-2ff536b2aab2cede3a2c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-37f42110b12288bde195
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-5059000000-c18b3d67f8346f1325f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0096000000-f6ab299fd80a9de9fd3d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ku-0090000000-01f1ebd8811f544ffad0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.0497
predicted
DeepCCS 1.0 (2019)
[M+H]+187.41081
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.00731
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:41 / Updated at June 12, 2020 16:53