Aspartyl-alanyl-diketopiperazine

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

Identification

Generic Name
Aspartyl-alanyl-diketopiperazine
DrugBank Accession Number
DB14940
Background

Aspartyl-alanyl-diketopiperazine is under investigation in clinical trial NCT03349645 (An Open Label Extension Study to Assess the Safety of Long-Term Treatment With Ampion for Severe OA of the Knee).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 186.167
Monoisotopic: 186.06405681
Chemical Formula
C7H10N2O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Products

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International/Other Brands
Ampion

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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 acids and derivatives
Alternative Parents
2,5-dioxopiperazines / Secondary carboxylic acid amides / Lactams / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,4-diazinane / 2,5-dioxopiperazine / Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Dioxopiperazine / Hydrocarbon derivative
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R9CHM391D5
CAS number
110954-19-3
InChI Key
RVLCUCVJZVRNDC-IMJSIDKUSA-N
InChI
InChI=1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1
IUPAC Name
2-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]acetic acid
SMILES
C[C@@H]1NC(=O)[C@H](CC(O)=O)NC1=O

References

General References
Not Available
ChemSpider
7991203
ZINC
ZINC000033961611

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentArthritis of the Knee Joint / Knee Pain Chronic / Osteoarthritis of the Knee1
3CompletedTreatmentOsteoarthritis of the Knee3
3TerminatedTreatmentSevere Osteoarthritis of the Knee2
2CompletedTreatmentOsteoarthritis of the Knee1
2TerminatedTreatmentCoronavirus Disease 2019 (COVID‑19)2

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 Solubility9.14 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.7Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)4.02Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.5 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity40.63 m3·mol-1Chemaxon
Polarizability16.87 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00n0-0900000000-2dae8bc3cd9fadb9ce6a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00du-0900000000-794cff93d7b222ea8804
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6900000000-4f83e2e8a4bc950a31ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00nu-3900000000-4fd3eb83aa8355185bda
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bc-9400000000-cb124d073f51c46a61c9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-94b1e615ba89b82ecb5e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:36 / Updated at June 12, 2020 16:53