Lpc-Ether

Identification

Name
Lpc-Ether
Accession Number
DB03633  (EXPT02056)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 510.7076
Monoisotopic: 510.392350073
Chemical Formula
C26H57NO6P
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[[email protected]@H](O)CO[[email protected]@](O)(=O)OCC[N+](C)(C)C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGanglioside GM2 activatorNot AvailableHuman
UPhospholipase A2Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446876
PubChem Substance
46506445
ChemSpider
394119
HET
LPE
PDB Entries
1l8s / 1tjj

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.000391 mg/mLALOGPS
logP2.75ALOGPS
logP2.46ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 Å2ChemAxon
Rotatable Bond Count26ChemAxon
Refractivity152.84 m3·mol-1ChemAxon
Polarizability63.31 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9963
Blood Brain Barrier+0.6921
Caco-2 permeable-0.5495
P-glycoprotein substrateSubstrate0.688
P-glycoprotein inhibitor INon-inhibitor0.7912
P-glycoprotein inhibitor IINon-inhibitor0.8188
Renal organic cation transporterNon-inhibitor0.874
CYP450 2C9 substrateNon-substrate0.879
CYP450 2D6 substrateNon-substrate0.7741
CYP450 3A4 substrateSubstrate0.5516
CYP450 1A2 substrateNon-inhibitor0.88
CYP450 2C9 inhibitorNon-inhibitor0.848
CYP450 2D6 inhibitorNon-inhibitor0.9047
CYP450 2C19 inhibitorNon-inhibitor0.801
CYP450 3A4 inhibitorNon-inhibitor0.8357
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9723
Ames testNon AMES toxic0.7302
CarcinogenicityNon-carcinogens0.5409
BiodegradationReady biodegradable0.6404
Rat acute toxicity2.7917 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5916
hERG inhibition (predictor II)Inhibitor0.5119
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

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
Monoalkylglycerophosphocholine / Phosphocholine / Dialkyl phosphate / Glycerol ether / Organic phosphoric acid derivative / Phosphoric acid ester / Alkyl phosphate / Tetraalkylammonium salt / Quaternary ammonium salt / Secondary alcohol
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:16