Identification
- Generic Name
- (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE
- DrugBank Accession Number
- DB07035
- Background
-
Not Available
- Type
- Small Molecule
- 组
- Experimental
- Structure
-
Structure for (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE (DB07035)
- Weight
-
Average: 406.2177
Monoisotopic: 406.017821154 - Chemical Formula
- C17H15IN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UGag-Pol polyprotein 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Diarylethers
- Alternative Parents
- Styrenes/Phenoxy compounds/Phenol ethers/Pyridinones/Dihydropyridines/甲基吡啶s/Aryl iodides/Vinylogous esters/Heteroaromatic compounds/Lactams show 6 more
- Substituents
- Aromatic heteromonocyclic compound/Aryl halide/Aryl iodide/Azacycle/Benzenoid/Carbonitrile/Diaryl ether/Dihydropyridine/Heteroaromatic compound/Hydrocarbon derivative 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
- XMFUXIRAVPMVRS-FNORWQNLSA-N
- InChI
-
InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+
- IUPAC Name
-
(2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile
- SMILES
-
CCC1=C(C)NC(=O)C(I)=C1OC1=CC=CC(\C=C\C#N)=C1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 5459348
- PubChem Substance
- 99443506
- ChemSpider
- 4573144
- ZINC
- ZINC000018498297
- PDBe Ligand
- 3AC
- PDB Entries
- 2b5j
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.0174 mg/mL ALOGPS logP 3.97 ALOGPS logP 3.68 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 10.34 Chemaxon pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 62.12 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 98.23 m3·mol-1 Chemaxon Polarizability 35.5 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 + 1.0 Blood Brain Barrier + 0.984 Caco-2 permeable + 0.5975 P-glycoprotein substrate Non-substrate 0.6274 P-glycoprotein inhibitor I Non-inhibitor 0.5404 P-glycoprotein inhibitor II Non-inhibitor 0.9257 Renal organic cation transporter Non-inhibitor 0.8551 CYP450 2C9 substrate Non-substrate 0.8066 CYP450 2D6 substrate Non-substrate 0.7512 CYP450 3A4 substrate Non-substrate 0.5136 CYP450 1A2 substrate Inhibitor 0.869 CYP450 2C9 inhibitor Non-inhibitor 0.6184 CYP450 2D6 inhibitor Non-inhibitor 0.7745 CYP450 2C19 inhibitor Inhibitor 0.7557 CYP450 3A4 inhibitor Non-inhibitor 0.5197 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8462 Ames test Non AMES toxic 0.749 Carcinogenicity Non-carcinogens 0.8877 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5234 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9743 hERG inhibition (predictor II) Non-inhibitor 0.8523
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
-
Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- 分子量
- 163287.51 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 21:18 / Updated at June 12, 2020 16:52