PD-217014
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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
- Weight
- Average: 197.278
Monoisotopic: 197.141578856 - Chemical Formula
- C11H19NO2
- Synonyms
- Not Available
- External IDs
- PD-217014
Pharmacology
- Indication
Not Available
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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
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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
- External Links
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 1.04 mg/mL ALOGPS logP 1.35 ALOGPS logP 0.8 Chemaxon logS -2.3 ALOGPS pKa (Strongest Basic) 9.89 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 4 Chemaxon Refractivity 53.79 m3·mol-1 Chemaxon Polarizability 22.21 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9200000000-ab0761285483aaa3007e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-0900000000-2d9d41cf01628828fd01 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-3bdc37558d9c78732a0a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-5900000000-e8a838278431d4101d50 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2900000000-20724e3fe30336ab4f55 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0596-4900000000-77793ad217ff63866386 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-8900000000-478f55634aff9cb79557 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]- 147.73973 predictedDeepCCS 1.0 (2019) [M+H]+ 150.09772 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.19087 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:36 / Updated at June 12, 2020 16:53