N-[4-(benzyloxy)phenyl]glycinamide

Identification

Name
N-[4-(benzyloxy)phenyl]glycinamide
Accession Number
DB07099
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 256.2997
Monoisotopic: 256.121177766
Chemical Formula
C15H16N2O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Anilides / Phenoxy compounds / Phenol ethers / N-arylamides / Alkyl aryl ethers / Secondary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
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Substituents
Alkyl aryl ether / Alpha-amino acid amide / Amine / Anilide / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Ether / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YJPUATSIKWOSST-UHFFFAOYSA-N
InChI
InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)
IUPAC Name
2-amino-N-[4-(benzyloxy)phenyl]acetamide
SMILES
NCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1

References

General References
Not Available
PubChem Compound
22690393
PubChem Substance
99443570
ChemSpider
20510894
BindingDB
24243
ChEMBL
CHEMBL479960
ZINC
ZINC000011957004
PDBe Ligand
4BG
PDB Entries
3cho

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 Solubility0.0583 mg/mLALOGPS
logP1.75ALOGPS
logP1.85ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.99ChemAxon
pKa (Strongest Basic)7.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.35 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.36 m3·mol-1ChemAxon
Polarizability28.4 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9705
Blood Brain Barrier+0.8652
Caco-2 permeable-0.5491
P-glycoprotein substrateSubstrate0.5466
P-glycoprotein inhibitor INon-inhibitor0.8399
P-glycoprotein inhibitor IINon-inhibitor0.9526
Renal organic cation transporterNon-inhibitor0.8027
CYP450 2C9 substrateNon-substrate0.8667
CYP450 2D6 substrateNon-substrate0.6654
CYP450 3A4 substrateNon-substrate0.6173
CYP450 1A2 substrateInhibitor0.567
CYP450 2C9 inhibitorNon-inhibitor0.6893
CYP450 2D6 inhibitorNon-inhibitor0.8047
CYP450 2C19 inhibitorInhibitor0.6354
CYP450 3A4 inhibitorNon-inhibitor0.7666
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6509
Ames testAMES toxic0.606
CarcinogenicityNon-carcinogens0.6933
BiodegradationNot ready biodegradable0.9261
Rat acute toxicity2.4227 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9559
hERG inhibition (predictor II)Non-inhibitor0.7107
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

Targets

Details
1. Leukotriene A-4 hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 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 15:18 / Updated on June 12, 2020 10:52