NAV

Arundic acid

Identification

Generic Name
Arundic acid
DrugBank Accession Number
DB05343
Background

Arundic acid has been investigated for the treatment of Amyotrophic Lateral Sclerosis (ALS).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 186.2912
Monoisotopic: 186.161979948
Chemical Formula
C11H22O2
Synonyms
  • (2R)-2-propyloctanoic acid
  • Arundic acid
External IDs
  • MK-0724
  • MK0724
  • ONO-2506PO
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Pharmacology

Indication

Investigated for use/treatment in cerebral ischemia.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

ONO-256 is a neuroprotective because of its actions on glia cells. It has inhibitory effects on the synthesis of a calcium-binding protein S100B. ONO-2506 is undergoing clinical trials for the treatment of patients with stroke and Alzheimer's disease.

TargetActionsOrganism
UProtein S100-BNot AvailableHumans
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
Proglia

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Methyl-branched fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Methyl-branched fatty acid / Monocarboxylic acid or derivatives / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
F2628ZD0FO
CAS number
185517-21-9
InChI Key
YCYMCMYLORLIJX-SNVBAGLBSA-N
InChI
InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1
IUPAC Name
(2R)-2-propyloctanoic acid
SMILES
CCCCCC[C@@H](CCC)C(O)=O

References

General References
  1. de Paulis T: ONO-2506. Ono. Curr Opin Investig Drugs. 2003 Jul;4(7):863-7. [Article]
  2. Manev R, Manev H: Could treatment with arundic acid (ONO-2506) increase vulnerability for depression? Med Hypotheses. 2006;67(5):1170-2. Epub 2006 Jun 22. [Article]
PubChem Compound
208925
PubChem Substance
175426981
ChemSpider
181021
ChEMBL
CHEMBL3187683
ZINC
ZINC000002509961

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAlzheimer's Disease (AD)1
2CompletedTreatmentAmyotrophic Lateral Sclerosis (ALS)2
2CompletedTreatmentParkinson's Disease (PD)1
2TerminatedTreatmentMiddle Cerebral Artery Stroke1

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 Solubility0.0919 mg/mLALOGPS
logP3.94ALOGPS
logP4.13Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)5.24Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity54.05 m3·mol-1Chemaxon
Polarizability23.23 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.985
Blood Brain Barrier+0.9677
Caco-2 permeable+0.8856
P-glycoprotein substrateNon-substrate0.6764
P-glycoprotein inhibitor INon-inhibitor0.9748
P-glycoprotein inhibitor IINon-inhibitor0.7961
Renal organic cation transporterNon-inhibitor0.9156
CYP450 2C9 substrateNon-substrate0.8125
CYP450 2D6 substrateNon-substrate0.9048
CYP450 3A4 substrateNon-substrate0.6953
CYP450 1A2 substrateInhibitor0.5793
CYP450 2C9 inhibitorNon-inhibitor0.8225
CYP450 2D6 inhibitorNon-inhibitor0.9384
CYP450 2C19 inhibitorNon-inhibitor0.9531
CYP450 3A4 inhibitorNon-inhibitor0.9524
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9326
Ames testNon AMES toxic0.9888
CarcinogenicityNon-carcinogens0.5486
BiodegradationReady biodegradable0.8378
Rat acute toxicity1.7694 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9462
hERG inhibition (predictor II)Non-inhibitor0.9145
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00re-9200000000-95ac7ca8a1197996c9d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-5ca105d7427c60df71fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1900000000-b69201ea24d53261d043
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-059f-9000000000-7863a36daa2b6b33dfc3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01oy-9500000000-fe52890ef8f103058ead
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-5a8e8dbc08dafa6e5b81
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]-155.2255849
predicted
DarkChem Lite v0.1.0
[M-H]-145.74701
predicted
DeepCCS 1.0 (2019)
[M+H]+149.7264
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.66359
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Protein S100-B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Weakly binds calcium but binds zinc very tightly-distinct binding sites with different affinities exist for both ions on each monomer. Physiological concentrations of potassium ion antagonize the b...
Gene Name
S100B
Uniprot ID
P04271
Uniprot Name
Protein S100-B
Molecular Weight
10712.985 Da

Drug created at November 18, 2007 18:24 / Updated at February 21, 2021 18:51