2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium
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Identification
- Generic Name
- 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium
- DrugBank Accession Number
- DB04055
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 406.837
Monoisotopic: 406.105740116 - Chemical Formula
- C20H21ClNO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle form Not Available 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
- 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Tricarboxylic acids and derivatives / Pyridinecarboxylic acids / Chlorobenzenes / Methylpyridines / Pyridinium derivatives / Aryl chlorides / Vinylogous amides / Heteroaromatic compounds / Carboxylic acid esters / Azacyclic compounds show 8 more
- Substituents
- 4-phenylpyridine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Chlorobenzene show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HMSIYRVIPQHZBI-UHFFFAOYSA-O
- InChI
- InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
- IUPAC Name
- 2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium
- SMILES
- CC[N+]1=C(C)C(C(=O)OC(C)C)=C(C2=CC=CC=C2Cl)C(C(O)=O)=C1C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1478
- PubChem Substance
- 46506866
- ChemSpider
- 1433
- ZINC
- ZINC000003870716
- PDBe Ligand
- BIN
- PDB Entries
- 1c8l / 2amv / 3amv
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00119 mg/mL ALOGPS logP 1.67 ALOGPS logP -0.9 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 2.24 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 104.78 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 105.17 m3·mol-1 Chemaxon Polarizability 40.03 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6089 Blood Brain Barrier - 0.6452 Caco-2 permeable + 0.5074 P-glycoprotein substrate Substrate 0.5811 P-glycoprotein inhibitor I Non-inhibitor 0.6998 P-glycoprotein inhibitor II Inhibitor 0.6678 Renal organic cation transporter Non-inhibitor 0.8296 CYP450 2C9 substrate Non-substrate 0.7405 CYP450 2D6 substrate Non-substrate 0.8041 CYP450 3A4 substrate Substrate 0.5762 CYP450 1A2 substrate Non-inhibitor 0.7332 CYP450 2C9 inhibitor Non-inhibitor 0.7234 CYP450 2D6 inhibitor Non-inhibitor 0.8196 CYP450 2C19 inhibitor Non-inhibitor 0.6158 CYP450 3A4 inhibitor Non-inhibitor 0.9006 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5789 Ames test Non AMES toxic 0.7975 Carcinogenicity Non-carcinogens 0.764 Biodegradation Not ready biodegradable 0.9834 Rat acute toxicity 2.5770 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9815 hERG inhibition (predictor II) Inhibitor 0.5097
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]- 190.9387 predictedDeepCCS 1.0 (2019) [M+H]+ 193.2967 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.54826 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Allosteric enzyme that catalyzes the rate-limiting step in glycogen catabolism, the phosphorolytic cleavage of glycogen to produce glucose-1-phosphate, and plays a central role in maintaining cellular and organismal glucose homeostasis
- Specific Function
- glycogen phosphorylase activity
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52