2-aminoethyl naphthalen-1-ylacetate

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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
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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
PubChem Compound
24883481
PubChem Substance
99444586
ChemSpider
25058301
ZINC
ZINC000053683366
PDBe Ligand
LLG
PDB Entries
3bc4

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 Solubility0.0243 mg/mLALOGPS
logP2.12ALOGPS
logP1.95Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)9.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.32 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity66.53 m3·mol-1Chemaxon
Polarizability25.18 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9968
Blood Brain Barrier+0.915
Caco-2 permeable+0.587
P-glycoprotein substrateNon-substrate0.5261
P-glycoprotein inhibitor INon-inhibitor0.6418
P-glycoprotein inhibitor IINon-inhibitor0.5858
Renal organic cation transporterNon-inhibitor0.5546
CYP450 2C9 substrateNon-substrate0.8728
CYP450 2D6 substrateNon-substrate0.7439
CYP450 3A4 substrateNon-substrate0.7344
CYP450 1A2 substrateInhibitor0.8857
CYP450 2C9 inhibitorNon-inhibitor0.7929
CYP450 2D6 inhibitorNon-inhibitor0.5752
CYP450 2C19 inhibitorNon-inhibitor0.6488
CYP450 3A4 inhibitorNon-inhibitor0.51
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6586
Ames testNon AMES toxic0.6328
CarcinogenicityNon-carcinogens0.82
BiodegradationNot ready biodegradable0.7361
Rat acute toxicity2.0574 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6569
hERG inhibition (predictor II)Inhibitor0.6214
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-MSsplash10-0006-3900000000-3c411218c11dccd3c141
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-6090000000-3fd55d1f70c599ee39e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03g0-7930000000-a3392618e1894173d44f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014u-2920000000-ef579e52af3246948f6b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-0900000000-3e15a0c98b4282ca52d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-2900000000-2e40bb099a024eec310e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-62563e85a3eda153e9f6
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]-150.75258
predicted
DeepCCS 1.0 (2019)
[M+H]+153.11058
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.20375
predicted
DeepCCS 1.0 (2019)

Targets

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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
  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 21:28 / Updated at June 12, 2020 16:52