NAV

alpha-Hydroxylinoleic acid

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

Identification

Generic Name
alpha-Hydroxylinoleic acid
DrugBank Accession Number
DB16027
Background

alpha-Hydroxylinoleic acid is under investigation in clinical trial NCT04431258 (ABTL0812 in Combination With FOLFIRINOX for First-line Treatment of Metastatic Pancreatic Study).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 296.451
Monoisotopic: 296.23514489
Chemical Formula
C18H32O3
Synonyms
  • .ALPHA.-HYDROXYLINOLEIC ACID
  • (9Z,12Z)-2-HYDROXY-9,12-OCTADECADIENOIC ACID
  • 9,12-OCTADECADIENOIC ACID, 2-HYDROXY-, (9Z,12Z)-
External IDs
  • ABTL 0812
  • ABTL-0812
  • ABTL0812
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

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Product Ingredients
IngredientUNIICASInChI Key
ABTL-0812 SodiumX1840C8161Not AvailableVFXKYDDSDQXKLC-NBTZWHCOSA-M

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
0DE74TJ7EZ
CAS number
57818-44-7
InChI Key
AFDSETGKYZMEEA-HZJYTTRNSA-N
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/b7-6-,10-9-
IUPAC Name
(9Z,12Z)-2-hydroxyoctadeca-9,12-dienoic acid
SMILES
CCCCC\C=C/C\C=C/CCCCCCC(O)C(O)=O

References

General References
Not Available
ChemSpider
20118100
ChEBI
136927

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer1
1, 2CompletedTreatmentEndometrial Cancer / Squamous Cell Non-small Cell Lung Cancer1
1, 2Not Yet RecruitingTreatmentPancreatic Cancer1
1, 2RecruitingTreatmentPancreatic Cancer1
1, 2SuspendedTreatmentPancreatic Cancer1

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 Solubility0.00153 mg/mLALOGPS
logP6.03ALOGPS
logP5.55Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.29Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity90.01 m3·mol-1Chemaxon
Polarizability36.42 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0032-3490000000-75bc14d8c30e5f8b6fa7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0090000000-2f1cc703b9cfd02b3563
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1090000000-49feafe7810b1305ab57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015a-9630000000-c78930b8d4a5581ff931
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9110000000-d9b9e1e93cfb09c0fea8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-067l-9100000000-7c590a7c95889fa8f028
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]-191.21434
predicted
DeepCCS 1.0 (2019)
[M+H]+193.57262
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.83873
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:02 / Updated at September 28, 2023 05:47