NAV

(2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE

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
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 406.2177
Monoisotopic: 406.017821154
Chemical Formula
C17H15IN2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
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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 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 / Methylpyridines / 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

General References
Not Available
PubChem Compound
5459348
PubChem Substance
99443506
ChemSpider
4573144
ZINC
ZINC000018498297
PDBe Ligand
3AC
PDB Entries
2b5j

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0174 mg/mLALOGPS
logP3.97ALOGPS
logP3.68Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.34Chemaxon
pKa (Strongest Basic)-4.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area62.12 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity98.23 m3·mol-1Chemaxon
Polarizability35.5 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.984
Caco-2 permeable+0.5975
P-glycoprotein substrateNon-substrate0.6274
P-glycoprotein inhibitor INon-inhibitor0.5404
P-glycoprotein inhibitor IINon-inhibitor0.9257
Renal organic cation transporterNon-inhibitor0.8551
CYP450 2C9 substrateNon-substrate0.8066
CYP450 2D6 substrateNon-substrate0.7512
CYP450 3A4 substrateNon-substrate0.5136
CYP450 1A2 substrateInhibitor0.869
CYP450 2C9 inhibitorNon-inhibitor0.6184
CYP450 2D6 inhibitorNon-inhibitor0.7745
CYP450 2C19 inhibitorInhibitor0.7557
CYP450 3A4 inhibitorNon-inhibitor0.5197
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8462
Ames testNon AMES toxic0.749
CarcinogenicityNon-carcinogens0.8877
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5234 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9743
hERG inhibition (predictor II)Non-inhibitor0.8523
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-e56782d8b8a4515f1048
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-2d4372ca7e6678dc4e0e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-0009100000-1337fcf55088c555a3f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0424900000-8e4bdb2e1f4996688727
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-3924000000-636e4668efab99d8c084
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-4913000000-e00b08440c522abae3c6
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]-187.15144
predicted
DeepCCS 1.0 (2019)
[M+H]+189.70175
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.96992
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
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
Molecular Weight
163287.51 Da
References
  1. 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