NAV

4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE

Identification

Generic Name
4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE
DrugBank Accession Number
DB07459
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 304.3425
Monoisotopic: 304.121177766
Chemical Formula
C19H16N2O2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / Benzamides / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Pyridines and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoic acid or derivatives / Benzoyl / Carboxamide group / Carboxylic acid derivative / Diaryl ether / Diphenylether / Ether
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6J2NXX77VH
CAS number
Not Available
InChI Key
HVLSCZSVTCNAQX-UHFFFAOYSA-N
InChI
InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)
IUPAC Name
4-phenoxy-N-[(pyridin-2-yl)methyl]benzamide
SMILES
O=C(NCC1=NC=CC=C1)C1=CC=C(OC2=CC=CC=C2)C=C1

References

General References
Not Available
PubChem Compound
2352168
PubChem Substance
99443930
ChemSpider
1756983
BindingDB
50174097
ChEBI
41135
ChEMBL
CHEMBL199237
ZINC
ZINC000013284470
PDBe Ligand
BI5
PDB Entries
1zyj

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 Solubility0.011 mg/mLALOGPS
logP3.4ALOGPS
logP3.14Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.63Chemaxon
pKa (Strongest Basic)4.14Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area51.22 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity88.21 m3·mol-1Chemaxon
Polarizability32.64 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.996
Blood Brain Barrier+0.9951
Caco-2 permeable+0.6603
P-glycoprotein substrateNon-substrate0.5966
P-glycoprotein inhibitor INon-inhibitor0.8523
P-glycoprotein inhibitor IINon-inhibitor0.9074
Renal organic cation transporterNon-inhibitor0.5374
CYP450 2C9 substrateNon-substrate0.8477
CYP450 2D6 substrateNon-substrate0.5639
CYP450 3A4 substrateNon-substrate0.5494
CYP450 1A2 substrateInhibitor0.7745
CYP450 2C9 inhibitorNon-inhibitor0.671
CYP450 2D6 inhibitorNon-inhibitor0.875
CYP450 2C19 inhibitorNon-inhibitor0.6417
CYP450 3A4 inhibitorNon-inhibitor0.8172
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7184
Ames testNon AMES toxic0.7198
CarcinogenicityNon-carcinogens0.9018
BiodegradationNot ready biodegradable0.9144
Rat acute toxicity2.2226 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9498
hERG inhibition (predictor II)Non-inhibitor0.7496
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0005-9530000000-455b02502850f7e7591f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-6a34cf8b86e787e31cc9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-e12803a55b975a554ea0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0901000000-8672123b22d5256bc695
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-9468000000-9d63b2bfb5bde75d00ee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-1900000000-f143511780fb5e314684
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-9310000000-ec799c4d57c977c2c6f2
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]-169.37418
predicted
DeepCCS 1.0 (2019)
[M+H]+171.73218
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.82533
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Mitogen-activated protein kinase 14
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 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 21:21 / Updated at June 12, 2020 16:52