MK-0777
Star0
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
- 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
- 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
- External Links
- PubChem Compound
- 9908684
- PubChem Substance
- 347828517
- ChemSpider
- 8084336
- BindingDB
- 50176771
- ChEMBL
- CHEMBL200177
- ZINC
- ZINC000000602381
- Wikipedia
- TPA-023
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Anxiety Disorders 2 2 Completed Treatment Generalized Anxiety Disorder 2 2 Completed Treatment Schizophrenia 2
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 0.0155 mg/mL ALOGPS logP 3.36 ALOGPS logP 3.74 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) 1.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 83.02 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 141.52 m3·mol-1 Chemaxon Polarizability 41.31 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 splash10-0002-0009000000-989c7e4cc0a4daf28abf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00r7-0009000000-2ff536b2aab2cede3a2c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-37f42110b12288bde195 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-5059000000-c18b3d67f8346f1325f9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0096000000-f6ab299fd80a9de9fd3d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00ku-0090000000-01f1ebd8811f544ffad0 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]- 185.0497 predictedDeepCCS 1.0 (2019) [M+H]+ 187.41081 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.00731 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:41 / Updated at June 12, 2020 16:53