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

Identification

Name
4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE
Accession Number
DB07459
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 304.3425
Monoisotopic: 304.121177766
Chemical Formula
C19H16N2O2
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-ylmethyl)benzamide
SMILES
O=C(NCC1=NC=CC=C1)C1=CC=C(OC2=CC=CC=C2)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
2352168
PubChem Substance
99443930
ChemSpider
1756983
BindingDB
50174097
ChEBI
41135
ChEMBL
CHEMBL199237
HET
BI5
PDB Entries
1zyj

Clinical Trials

Clinical Trials
Not Available

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)14.77ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Diphenylether / Diaryl ether / Benzamide / Benzoic acid or derivatives / Phenoxy compound / Benzoyl / Phenol ether / Pyridine / Heteroaromatic compound / Carboxamide group
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:21 / Updated on December 01, 2017 15:51