MK-7622
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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-7622
- DrugBank Accession Number
- DB12897
- Background
MK-7622 has been used in trials studying the treatment of Alzheimer's Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 399.494
Monoisotopic: 399.194677057 - Chemical Formula
- C25H25N3O2
- Synonyms
- Not Available
- External IDs
- MK7622
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 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
- Naphthalenes / Pyrimidones / Methylpyridines / Cyclohexanols / Heteroaromatic compounds / Lactams / Cyclic alcohols and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 2 more
- Substituents
- Alcohol / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Cyclic alcohol / Cyclohexanol / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Methylpyridine show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 57R7D1Q49R
- CAS number
- 1227923-29-6
- InChI Key
- JUVQLZBJFOGEEO-GOTSBHOMSA-N
- InChI
- InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
- IUPAC Name
- 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylpyridin-3-yl)methyl]-3H,4H-benzo[h]quinazolin-4-one
- SMILES
- CC1=CC=C(CC2=CC3=C(N=CN([C@H]4CCCC[C@@H]4O)C3=O)C3=CC=CC=C23)C=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46207733
- PubChem Substance
- 347829050
- ChemSpider
- 30687747
- BindingDB
- 50240692
- ChEMBL
- CHEMBL4078588
- ZINC
- ZINC000095930184
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Alzheimer's Disease (AD) 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 0.0029 mg/mL ALOGPS logP 3.56 ALOGPS logP 3.67 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 14.56 Chemaxon pKa (Strongest Basic) 6.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.79 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 118.79 m3·mol-1 Chemaxon Polarizability 44.87 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-0f89-0009600000-99b289c6632f1e39cecd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-0009000000-2f1c7e9dcc37bc40acd9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2019100000-8a73d02ac76fd6cc7dd6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-352c9b14b2e1aff75bb0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ul0-1059100000-8b2ece927fd2a1ef9e74 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f7k-1169000000-d29afd170d0b20b9cedd 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]- 193.5744 predictedDeepCCS 1.0 (2019) [M+H]+ 195.96996 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.88426 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:05 / Updated at June 12, 2020 16:53