MK-7145

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

Identification

Generic Name
MK-7145
DrugBank Accession Number
DB11968
Background

MK-7145 has been used in trials studying the treatment of Hypertension and Renal Insufficiency.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 466.534
Monoisotopic: 466.210386694
Chemical Formula
C26H30N2O6
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isocoumarans
Sub Class
Isobenzofuranones
Direct Parent
Phthalides
Alternative Parents
N-alkylpiperazines / Aralkylamines / Benzenoids / Trialkylamines / Secondary alcohols / Lactones / Carboxylic acid esters / Amino acids and derivatives / 1,2-aminoalcohols / Oxacyclic compounds
show 4 more
Substituents
1,2-aminoalcohol / 1,4-diazinane / Alcohol / Amine / Amino acid or derivatives / Aralkylamine / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Benzenoid
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
M371870BYL
CAS number
1255204-84-2
InChI Key
OCKGFTQIICXDQW-ZEQRLZLVSA-N
InChI
InChI=1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/t23-,24-/m0/s1
IUPAC Name
5-[(1R)-1-hydroxy-2-{4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl]-4-methyl-1,3-dihydro-2-benzofuran-1-one
SMILES
CC1=C2COC(=O)C2=CC=C1[C@@H](O)CN1CCN(C[C@H](O)C2=C(C)C3=C(C=C2)C(=O)OC3)CC1

References

General References
Not Available
PubChem Compound
59568713
PubChem Substance
347828292
ChemSpider
28424179
BindingDB
155921
ChEMBL
CHEMBL3696475

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHypertension1
1TerminatedTreatmentHeart Failure / Impaired Renal Function1
1WithdrawnTreatmentImpaired Renal Function1

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 Solubility0.327 mg/mLALOGPS
logP1.33ALOGPS
logP2.36Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)13.3Chemaxon
pKa (Strongest Basic)7.27Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area99.54 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity128.43 m3·mol-1Chemaxon
Polarizability49.95 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-000t-0000900000-e98e5c4d9967ebf21a76
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-63ddeaf74dec5392e1e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007k-0000900000-0c22b31e74a84f6dd9e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0110900000-dd3ff7f15fb52e887348
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0100-0442900000-1b23697c6875ade5a1db
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0rt9-0797800000-e836893344c194a09220
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]-204.27554
predicted
DeepCCS 1.0 (2019)
[M+H]+206.67113
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.58365
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:06 / Updated at June 12, 2020 16:53