NAV

Atagabalin

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

Identification

Generic Name
Atagabalin
DrugBank Accession Number
DB12032
Background

Atagabalin has been used in trials studying the treatment of Insomnia, Primary Insomnia, and Nonrestorative Sleep.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 185.267
Monoisotopic: 185.141578856
Chemical Formula
C10H19NO2
Synonyms
  • Atagabalin
External IDs
  • PD 0200390
  • PD-0200390
  • PD0200390
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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

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
Amino fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homomonocyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acyl / Gamma amino acid or derivatives / Hydrocarbon derivative / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JT7957Q2FB
CAS number
223445-75-8
InChI Key
IUVMAUQEZFTTFB-YUMQZZPRSA-N
InChI
InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
IUPAC Name
2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid
SMILES
C[C@H]1CC(CN)(CC(O)=O)C[C@@H]1C

References

General References
Not Available
PubChem Compound
9794485
PubChem Substance
347828346
ChemSpider
7970252
BindingDB
50305887
ChEMBL
CHEMBL593430
Wikipedia
Atagabalin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentInsomnia1
2CompletedTreatmentNonrestorative Sleep1
2CompletedTreatmentPrimary Insomnia1
2WithdrawnTreatmentInsomnia1
1CompletedTreatmentInsomnia1

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 Solubility5.46 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.1Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.68Chemaxon
pKa (Strongest Basic)9.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity50.82 m3·mol-1Chemaxon
Polarizability21.02 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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9300000000-49255979d54531ae1927
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-0900000000-175b69a16f5193270e70
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-398a13018c1ccf59c813
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-3cf766714a184aff1835
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-38b141bd288256eeaadf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-4900000000-0affba935fb91494a760
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-9400000000-8c7bdd59a4165c0c87af
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]-148.38408
predicted
DeepCCS 1.0 (2019)
[M+H]+150.73093
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.54433
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:13 / Updated at February 21, 2021 18:53