Lpc-Ether
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Identification
- Generic Name
- Lpc-Ether
- DrugBank Accession Number
- DB03633
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 510.7076
Monoisotopic: 510.392350073 - Chemical Formula
- C26H57NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGanglioside GM2 activator Not Available Humans 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 monoalkylglycerophosphocholines. These are compounds containing glycerophosphocholine moiety attached to an fatty acyl chain through an ether bond.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerophospholipids
- Sub Class
- Glycerophosphocholines
- Direct Parent
- Monoalkylglycerophosphocholines
- Alternative Parents
- Phosphocholines / Glycerol ethers / Dialkyl phosphates / Tetraalkylammonium salts / Secondary alcohols / Dialkyl ethers / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives show 2 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Amine / Dialkyl ether / Dialkyl phosphate / Ether / Glycerol ether / Hydrocarbon derivative / Monoalkylglycerophosphocholine show 14 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
- XKBJVQHMEXMFDZ-AREMUKBSSA-O
- InChI
- InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1
- IUPAC Name
- [(2R)-2-hydroxy-3-(octadecyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
- SMILES
- CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446876
- PubChem Substance
- 46506445
- ChemSpider
- 394119
- ZINC
- ZINC000008860508
- PDBe Ligand
- LPE
- PDB Entries
- 1l8s / 1tjj / 7drt / 7w9k / 7w9l / 7w9m / 7w9p / 7w9t / 7we4 / 7wel … show 16 more
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 0.000391 mg/mL ALOGPS logP 2.75 ALOGPS logP 2.46 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.22 Å2 Chemaxon Rotatable Bond Count 26 Chemaxon Refractivity 152.84 m3·mol-1 Chemaxon Polarizability 63.31 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9963 Blood Brain Barrier + 0.6921 Caco-2 permeable - 0.5495 P-glycoprotein substrate Substrate 0.688 P-glycoprotein inhibitor I Non-inhibitor 0.7912 P-glycoprotein inhibitor II Non-inhibitor 0.8188 Renal organic cation transporter Non-inhibitor 0.874 CYP450 2C9 substrate Non-substrate 0.879 CYP450 2D6 substrate Non-substrate 0.7741 CYP450 3A4 substrate Substrate 0.5516 CYP450 1A2 substrate Non-inhibitor 0.88 CYP450 2C9 inhibitor Non-inhibitor 0.848 CYP450 2D6 inhibitor Non-inhibitor 0.9047 CYP450 2C19 inhibitor Non-inhibitor 0.801 CYP450 3A4 inhibitor Non-inhibitor 0.8357 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9723 Ames test Non AMES toxic 0.7302 Carcinogenicity Non-carcinogens 0.5409 Biodegradation Ready biodegradable 0.6404 Rat acute toxicity 2.7917 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5916 hERG inhibition (predictor II) Inhibitor 0.5119
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.38014 predictedDeepCCS 1.0 (2019) [M+H]+ 233.05583 predictedDeepCCS 1.0 (2019) [M+Na]+ 240.5531 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGanglioside GM2 activator
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipase activator activity
- Specific Function
- The large binding pocket can accommodate several single chain phospholipids and fatty acids, GM2A also exhibits some calcium-independent phospholipase activity (By similarity). Binds gangliosides a...
- Gene Name
- GM2A
- Uniprot ID
- P17900
- Uniprot Name
- Ganglioside GM2 activator
- Molecular Weight
- 20838.1 Da
References
2. 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