N-[4-(benzyloxy)phenyl]glycinamide
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-[4-(benzyloxy)phenyl]glycinamide
- DrugBank Accession Number
- DB07099
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 256.2997
Monoisotopic: 256.121177766 - Chemical Formula
- C15H16N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ALeukotriene A-4 hydrolase inhibitorHumans - 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. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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 show 1 more
- 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
- Affected organisms
- 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
- External Links
- PubChem Compound
- 22690393
- PubChem Substance
- 99443570
- ChemSpider
- 20510894
- BindingDB
- 24243
- ChEMBL
- CHEMBL479960
- ZINC
- ZINC000011957004
- PDBe Ligand
- 4BG
- PDB Entries
- 3cho
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0583 mg/mL ALOGPS logP 1.75 ALOGPS logP 1.85 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13.99 Chemaxon pKa (Strongest Basic) 7.98 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.35 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 75.36 m3·mol-1 Chemaxon Polarizability 28.4 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 + 0.9705 Blood Brain Barrier + 0.8652 Caco-2 permeable - 0.5491 P-glycoprotein substrate Substrate 0.5466 P-glycoprotein inhibitor I Non-inhibitor 0.8399 P-glycoprotein inhibitor II Non-inhibitor 0.9526 Renal organic cation transporter Non-inhibitor 0.8027 CYP450 2C9 substrate Non-substrate 0.8667 CYP450 2D6 substrate Non-substrate 0.6654 CYP450 3A4 substrate Non-substrate 0.6173 CYP450 1A2 substrate Inhibitor 0.567 CYP450 2C9 inhibitor Non-inhibitor 0.6893 CYP450 2D6 inhibitor Non-inhibitor 0.8047 CYP450 2C19 inhibitor Inhibitor 0.6354 CYP450 3A4 inhibitor Non-inhibitor 0.7666 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6509 Ames test AMES toxic 0.606 Carcinogenicity Non-carcinogens 0.6933 Biodegradation Not ready biodegradable 0.9261 Rat acute toxicity 2.4227 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9559 hERG inhibition (predictor II) Non-inhibitor 0.7107
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000y-9410000000-b647871f8d29218f2a23 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-5e31c12be7a6d7070945 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-1ccd4221082888014d29 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-4590000000-25836b462f866ee83c9b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-7940000000-09f3114d7991a1002f40 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9310000000-e17cd95d97a5ec68fecd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a5c-2900000000-3c6db2fb1495f6535653 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.83199 predictedDeepCCS 1.0 (2019) [M+H]+ 159.18999 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.28313 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsLeukotriene A-4 hydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Bifunctional zinc metalloenzyme that comprises both epoxide hydrolase (EH) and aminopeptidase activities. Acts as an epoxide hydrolase to catalyze the conversion of LTA4 to the pro-inflammatory mediator leukotriene B4 (LTB4) (PubMed:11917124, PubMed:12207002, PubMed:15078870, PubMed:18804029, PubMed:1897988, PubMed:1975494, PubMed:2244921). Has also aminopeptidase activity, with high affinity for N-terminal arginines of various synthetic tripeptides (PubMed:18804029, PubMed:20813919). In addition to its pro-inflammatory EH activity, may also counteract inflammation by its aminopeptidase activity, which inactivates by cleavage another neutrophil attractant, the tripeptide Pro-Gly-Pro (PGP), a bioactive fragment of collagen generated by the action of matrix metalloproteinase-9 (MMP9) and prolylendopeptidase (PREPL) (PubMed:20813919, PubMed:24591641). Involved also in the biosynthesis of resolvin E1 and 18S-resolvin E1 from eicosapentaenoic acid, two lipid mediators that show potent anti-inflammatory and pro-resolving actions (PubMed:21206090)
- Specific Function
- aminopeptidase activity
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:18 / Updated at August 26, 2024 19:22