2-aminoethyl naphthalen-1-ylacetate
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Identification
- Generic Name
- 2-aminoethyl naphthalen-1-ylacetate
- DrugBank Accession Number
- DB08115
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 229.2744
Monoisotopic: 229.110278729 - Chemical Formula
- C14H15NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not 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
- 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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Amine / Amino acid or derivatives / Aromatic homopolycyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Naphthalene / Organic nitrogen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PDCSQCHNOPNJMK-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2
- IUPAC Name
- 2-aminoethyl 2-(naphthalen-1-yl)acetate
- SMILES
- NCCOC(=O)CC1=C2C=CC=CC2=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24883481
- PubChem Substance
- 99444586
- ChemSpider
- 25058301
- ZINC
- ZINC000053683366
- PDBe Ligand
- LLG
- PDB Entries
- 3bc4
Clinical Trials
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 0.0243 mg/mL ALOGPS logP 2.12 ALOGPS logP 1.95 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 9.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.32 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 66.53 m3·mol-1 Chemaxon Polarizability 25.18 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 + 0.9968 Blood Brain Barrier + 0.915 Caco-2 permeable + 0.587 P-glycoprotein substrate Non-substrate 0.5261 P-glycoprotein inhibitor I Non-inhibitor 0.6418 P-glycoprotein inhibitor II Non-inhibitor 0.5858 Renal organic cation transporter Non-inhibitor 0.5546 CYP450 2C9 substrate Non-substrate 0.8728 CYP450 2D6 substrate Non-substrate 0.7439 CYP450 3A4 substrate Non-substrate 0.7344 CYP450 1A2 substrate Inhibitor 0.8857 CYP450 2C9 inhibitor Non-inhibitor 0.7929 CYP450 2D6 inhibitor Non-inhibitor 0.5752 CYP450 2C19 inhibitor Non-inhibitor 0.6488 CYP450 3A4 inhibitor Non-inhibitor 0.51 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6586 Ames test Non AMES toxic 0.6328 Carcinogenicity Non-carcinogens 0.82 Biodegradation Not ready biodegradable 0.7361 Rat acute toxicity 2.0574 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6569 hERG inhibition (predictor II) Inhibitor 0.6214
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-3900000000-3c411218c11dccd3c141 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-6090000000-3fd55d1f70c599ee39e8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03g0-7930000000-a3392618e1894173d44f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014u-2920000000-ef579e52af3246948f6b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-0900000000-3e15a0c98b4282ca52d2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-2900000000-2e40bb099a024eec310e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-2900000000-62563e85a3eda153e9f6 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]- 150.75258 predictedDeepCCS 1.0 (2019) [M+H]+ 153.11058 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.20375 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-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
- P04587
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163264.37 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]
Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52