MK-7622

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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Contraindications & Blackbox Warnings
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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 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
PubChem Compound
46207733
PubChem Substance
347829050
ChemSpider
30687747
BindingDB
50240692
ChEMBL
CHEMBL4078588
ZINC
ZINC000095930184

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentAlzheimer'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
PropertyValueSource
Water Solubility0.0029 mg/mLALOGPS
logP3.56ALOGPS
logP3.67Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)14.56Chemaxon
pKa (Strongest Basic)6.03Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area65.79 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity118.79 m3·mol-1Chemaxon
Polarizability44.87 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0f89-0009600000-99b289c6632f1e39cecd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-0009000000-2f1c7e9dcc37bc40acd9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2019100000-8a73d02ac76fd6cc7dd6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-352c9b14b2e1aff75bb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ul0-1059100000-8b2ece927fd2a1ef9e74
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7k-1169000000-d29afd170d0b20b9cedd
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]-193.5744
predicted
DeepCCS 1.0 (2019)
[M+H]+195.96996
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.88426
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:05 / Updated at June 12, 2020 16:53