MK-0873
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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-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
- Weight
- Average: 422.444
Monoisotopic: 422.137890456 - Chemical Formula
- C25H18N4O3
- Synonyms
- Not Available
- External IDs
- MK0873
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.
Drug Interaction Integrate drug-drug
interactions in your softwareRiociguat MK-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 These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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
- External Links
- PubChem Compound
- 9919680
- PubChem Substance
- 347829163
- ChemSpider
- 8095319
- BindingDB
- 50274267
- ChEMBL
- CHEMBL485629
- ZINC
- ZINC000034027294
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Rheumatoid Arthritis 1 2 Terminated Treatment Chronic Obstructive Pulmonary Disease (COPD) / Lung Disorder 1 1 Completed Treatment Psoriasis Vulgaris (Plaque Psoriasis) 1 1 Completed Treatment Psoriasis / Psoriasis Vulgaris (Plaque Psoriasis) 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 0.00503 mg/mL ALOGPS logP 1.82 ALOGPS logP 1.98 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 14.29 Chemaxon pKa (Strongest Basic) 1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.24 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 115.36 m3·mol-1 Chemaxon Polarizability 45.46 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 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]- 233.7939947 predictedDarkChem Lite v0.1.0 [M-H]- 189.74675 predictedDeepCCS 1.0 (2019) [M+H]+ 232.2876947 predictedDarkChem Lite v0.1.0 [M+H]+ 192.14232 predictedDeepCCS 1.0 (2019) [M+Na]+ 232.9331947 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.10905 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:11 / Updated at June 12, 2020 16:53