PD-217014

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
PD-217014
DrugBank Accession Number
DB12493
Background

PD-217,014 has been used in trials studying the treatment of Pain and Irritable Bowel Syndrome.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 197.278
Monoisotopic: 197.141578856
Chemical Formula
C11H19NO2
Synonyms
Not Available
External IDs
  • PD-217014

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
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
Medicalerrors
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Gamma amino acids and derivatives
Alternative Parents
Fatty acid esters / Methyl esters / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homopolycyclic compound / Amine / Carbonyl group / Carboxylic acid ester / Fatty acid ester / Fatty acyl / Gamma amino acid or derivatives / Hydrocarbon derivative / Methyl ester / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K2T93E812G
CAS number
444088-20-4
InChI Key
ASBDKEXHKWHAPE-JZYVYDRUSA-N
InChI
InChI=1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3/t8-,9+,11+
IUPAC Name
methyl 2-[(1R,3R,5S)-3-(aminomethyl)bicyclo[3.2.0]heptan-3-yl]acetate
SMILES
COC(=O)C[C@@]1(CN)C[C@@H]2CC[C@@H]2C1

References

General References
Not Available
PubChem Compound
45098889
PubChem Substance
347828728
ChemSpider
26333275

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.04 mg/mLALOGPS
logP1.35ALOGPS
logP0.8ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)9.89ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.79 m3·mol-1ChemAxon
Polarizability22.21 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

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

Drug created on October 20, 2016 22:36 / Updated on June 12, 2020 16:53