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MK-0873

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Data Packages
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Identification

Generic Name
MK-0873
DrugBank Accession Number
DB13029
Background

MK-0873 has been used in trials studying the treatment of Rheumatoid Arthritis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 422.444
Monoisotopic: 422.137890456
Chemical Formula
C25H18N4O3
Synonyms
Not Available
External IDs
  • MK0873
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
A3',5'-cyclic-AMP phosphodiesterase 4A
inhibitor
Humans
A3',5'-cyclic-AMP phosphodiesterase 4B
inhibitor
Humans
A3',5'-cyclic-AMP phosphodiesterase 4D
inhibitor
Humans
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
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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.
DrugInteraction
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interactions in your software
RiociguatMK-0873 may increase the hypotensive activities of Riociguat.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Naphthyridines
Direct Parent
Naphthyridines
Alternative Parents
Pyridinecarboxylic acids and derivatives / Pyridinium derivatives / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organooxygen compounds / Organonitrogen compounds / Organic salts
show 3 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Naphthyridine / Organic cation
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K4KAC9XCCO
CAS number
500355-52-2
InChI Key
JJWKQXNHYDJXKF-UHFFFAOYSA-N
InChI
InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)
IUPAC Name
3-(2-{3-[3-(cyclopropylcarbamoyl)-4-oxo-1,4-dihydro-1,8-naphthyridin-1-yl]phenyl}ethynyl)pyridin-1-ium-1-olate
SMILES
[O-][N+]1=CC(=CC=C1)C#CC1=CC(=CC=C1)N1C=C(C(=O)NC2CC2)C(=O)C2=CC=CN=C12

References

General References
Not Available
PubChem Compound
9919680
PubChem Substance
347829163
ChemSpider
8095319
BindingDB
50274267
ChEMBL
CHEMBL485629
ZINC
ZINC000034027294

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentRheumatoid Arthritis1somestatusstop reasonjust information to hide
2TerminatedTreatmentChronic Obstructive Pulmonary Disease (COPD) / Lung Disorder1somestatusstop reasonjust information to hide
1CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)1somestatusstop reasonjust information to hide
1CompletedTreatmentPsoriasis / Psoriasis Vulgaris (Plaque Psoriasis)1somestatusstop reasonjust information to hide

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 Solubility0.00503 mg/mLALOGPS
logP1.82ALOGPS
logP1.98Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)14.29Chemaxon
pKa (Strongest Basic)1.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area89.24 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity115.36 m3·mol-1Chemaxon
Polarizability45.46 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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-233.7939947
predicted
DarkChem Lite v0.1.0
[M-H]-189.74675
predicted
DeepCCS 1.0 (2019)
[M+H]+232.2876947
predicted
DarkChem Lite v0.1.0
[M+H]+192.14232
predicted
DeepCCS 1.0 (2019)
[M+Na]+232.9331947
predicted
DarkChem Lite v0.1.0
[M+Na]+198.10905
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3',5'-cyclic-AMP phosphodiesterase 4A
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Hydrolyzes the second messenger 3',5'-cyclic AMP (cAMP), which is a key regulator of many important physiological processes
Specific Function
3',5'-cyclic-AMP phosphodiesterase activity
Gene Name
PDE4A
Uniprot ID
P27815
Uniprot Name
3',5'-cyclic-AMP phosphodiesterase 4A
Molecular Weight
98142.155 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Details2. 3',5'-cyclic-AMP phosphodiesterase 4B
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes (PubMed:15260978). May be involved in mediating central nervous system effects of therapeutic agents ranging from antidepressants to antiasthmatic and anti-inflammatory agents
Specific Function
3',5'-cyclic-AMP phosphodiesterase activity
Gene Name
PDE4B
Uniprot ID
Q07343
Uniprot Name
3',5'-cyclic-AMP phosphodiesterase 4B
Molecular Weight
83342.695 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Details3. 3',5'-cyclic-AMP phosphodiesterase 4D
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes
Specific Function
3',5'-cyclic-AMP phosphodiesterase activity
Gene Name
PDE4D
Uniprot ID
Q08499
Uniprot Name
3',5'-cyclic-AMP phosphodiesterase 4D
Molecular Weight
91114.1 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 21, 2016 02:11 / Updated at August 26, 2024 19:23