1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine
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Identification
- Generic Name
- 1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine
- DrugBank Accession Number
- DB03565
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 489.5207
Monoisotopic: 489.262040445 - Chemical Formula
- C20H45NO8P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase A2 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as glycerophosphoethanolamines. These are glycerolipids characterized by an ethanolamine ester of glycerophosphoric acid. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerophospholipids
- Sub Class
- Glycerophosphoethanolamines
- Direct Parent
- Glycerophosphoethanolamines
- Alternative Parents
- Glycerophosphonolipids / Phosphoethanolamines / Glycerol ethers / Dialkyl phosphates / Phosphonic acid esters / Organic phosphonic acids / Dialkyl ethers / Organopnictogen compounds / Organophosphorus compounds / Organic oxides show 2 more
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Dialkyl ether / Dialkyl phosphate / Ether / Glycerol ether / Glycerophosphonolipid / Hydrocarbon derivative / Organic nitrogen compound show 15 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RCCNUBYROFOKAU-HXUWFJFHSA-N
- InChI
- InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1
- IUPAC Name
- (2-aminoethoxy)[(2R)-2-{[heptyl(hydroxy)phosphoryl]oxy}-3-(octyloxy)propoxy]phosphinic acid
- SMILES
- [H][C@@](COCCCCCCCC)(COP(O)(=O)OCCN)OP(O)(=O)CCCCCCC
References
Clinical Trials
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
Property Value Source Water Solubility 0.806 mg/mL ALOGPS logP 2.7 ALOGPS logP 2.34 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 0.75 Chemaxon pKa (Strongest Basic) 10 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 137.54 Å2 Chemaxon Rotatable Bond Count 23 Chemaxon Refractivity 122.05 m3·mol-1 Chemaxon Polarizability 54.04 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7532 Blood Brain Barrier + 0.7818 Caco-2 permeable - 0.6122 P-glycoprotein substrate Substrate 0.6787 P-glycoprotein inhibitor I Non-inhibitor 0.6193 P-glycoprotein inhibitor II Non-inhibitor 0.8686 Renal organic cation transporter Non-inhibitor 0.8948 CYP450 2C9 substrate Non-substrate 0.9106 CYP450 2D6 substrate Non-substrate 0.7645 CYP450 3A4 substrate Non-substrate 0.5886 CYP450 1A2 substrate Non-inhibitor 0.8158 CYP450 2C9 inhibitor Non-inhibitor 0.8464 CYP450 2D6 inhibitor Non-inhibitor 0.8876 CYP450 2C19 inhibitor Non-inhibitor 0.7865 CYP450 3A4 inhibitor Non-inhibitor 0.7044 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9665 Ames test Non AMES toxic 0.7244 Carcinogenicity Non-carcinogens 0.6018 Biodegradation Not ready biodegradable 0.7533 Rat acute toxicity 2.2540 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6104 hERG inhibition (predictor II) Non-inhibitor 0.5594
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-c7f08ee3a24136e66bb9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-e01c64d466952c9cf8b6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0104900000-711231321d0a26fad8a3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1100900000-7e2efb8023bbfaa56815 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0901000000-99ff958ca7f36b614540 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9501100000-c0542041633b153e5ca6 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]- 213.2849095 predictedDarkChem Lite v0.1.0 [M-H]- 195.39317 predictedDeepCCS 1.0 (2019) [M+H]+ 219.1259095 predictedDarkChem Lite v0.1.0 [M+H]+ 199.03145 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.1729095 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.84651 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhospholipase A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
- Gene Name
- PLA2G1B
- Uniprot ID
- P04054
- Uniprot Name
- Phospholipase A2
- Molecular Weight
- 16359.535 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52