5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
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Identification
- Generic Name
- 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
- DrugBank Accession Number
- DB07276
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 341.3612
Monoisotopic: 341.137556111 - Chemical Formula
- C18H19N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UC-Jun-amino-terminal kinase-interacting protein 1 Not Available Humans UMitogen-activated protein kinase 8 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 dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Methoxybenzenes
- Direct Parent
- Dimethoxybenzenes
- Alternative Parents
- Pyridinecarboxamides / Phenoxy compounds / Anisoles / 3-pyridinecarbonitriles / 2-heteroaryl carboxamides / Alkyl aryl ethers / Heteroaromatic compounds / Secondary carboxylic acid amides / Nitriles / Azacyclic compounds show 3 more
- Substituents
- 2-heteroaryl carboxamide / 3-pyridinecarbonitrile / Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Azacycle / Carbonitrile / Carboxamide group / Carboxylic acid derivative / Dimethoxybenzene show 18 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
- VEGKZYFYGCWXMN-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
- IUPAC Name
- 5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide
- SMILES
- CCOC1=NC(=CC=C1C#N)C(=O)NCC1=CC(OC)=CC=C1OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9543521
- PubChem Substance
- 99443747
- ChemSpider
- 7822472
- BindingDB
- 15922
- ChEMBL
- CHEMBL209740
- ZINC
- ZINC000014960015
- PDBe Ligand
- 893
- PDB Entries
- 2h96
Clinical Trials
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 0.0265 mg/mL ALOGPS logP 2.51 ALOGPS logP 2.27 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.6 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 93.47 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 92.29 m3·mol-1 Chemaxon Polarizability 35.48 Å3 Chemaxon Number of Rings 2 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
Property Value Probability Human Intestinal Absorption + 0.9783 Blood Brain Barrier + 0.7218 Caco-2 permeable + 0.5328 P-glycoprotein substrate Non-substrate 0.5261 P-glycoprotein inhibitor I Non-inhibitor 0.6194 P-glycoprotein inhibitor II Non-inhibitor 0.6774 Renal organic cation transporter Non-inhibitor 0.7908 CYP450 2C9 substrate Non-substrate 0.826 CYP450 2D6 substrate Non-substrate 0.7494 CYP450 3A4 substrate Substrate 0.5858 CYP450 1A2 substrate Inhibitor 0.8235 CYP450 2C9 inhibitor Inhibitor 0.5148 CYP450 2D6 inhibitor Non-inhibitor 0.9088 CYP450 2C19 inhibitor Inhibitor 0.5423 CYP450 3A4 inhibitor Inhibitor 0.8139 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8171 Ames test Non AMES toxic 0.6353 Carcinogenicity Non-carcinogens 0.8378 Biodegradation Not ready biodegradable 0.9906 Rat acute toxicity 2.4287 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9741 hERG inhibition (predictor II) Inhibitor 0.5329
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0902000000-015701016cec978ebb2c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006w-0901000000-edf09e5481c005da7526 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-0936000000-6465265d811464afa834 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0960000000-cba39c58ca99e96e1377 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002k-0931000000-4059f64d03d801b70706 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gbc-3961000000-a54cf568a51c974237df 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]- 176.92114 predictedDeepCCS 1.0 (2019) [M+H]+ 179.27916 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.69225 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase inhibitor activity
- Specific Function
- The JNK-interacting protein (JIP) group of scaffold proteins selectively mediates JNK signaling by aggregating specific components of the MAPK cascade to form a functional JNK signaling module. Req...
- Gene Name
- MAPK8IP1
- Uniprot ID
- Q9UQF2
- Uniprot Name
- C-Jun-amino-terminal kinase-interacting protein 1
- Molecular Weight
- 77523.56 Da
References
- 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]
2. DetailsMitogen-activated protein kinase 8
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in various processes such as cell proliferation, differentiation, migration, transformation and programmed cell death. Extracellular stimuli such as proinfl...
- Gene Name
- MAPK8
- Uniprot ID
- P45983
- Uniprot Name
- Mitogen-activated protein kinase 8
- Molecular Weight
- 48295.14 Da
References
- 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 September 15, 2010 21:20 / Updated at June 12, 2020 16:52