PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER

Identification

Name
PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
Accession Number
DB07657
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: 423.5243
Monoisotopic: 423.274974593
Chemical Formula
C20H42NO6P
InChI Key
SLLQAGCLXXPCKZ-LJQANCHMSA-N
InChI
InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1
IUPAC Name
{[(2R)-2-dodecanamidohexyl]oxy}(2-hydroxyethoxy)phosphinic acid
SMILES
[H][[email protected]@](CCCC)(CO[[email protected]](O)(=O)OCCO)NC(=O)CCCCCCCCCCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
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
131505
PubChem Substance
99444128
ChemSpider
116223
HET
DHG
PDB Entries
5p2p

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 Solubility0.0023 mg/mLALOGPS
logP4.08ALOGPS
logP4.49ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.91ChemAxon
pKa (Strongest Basic)0.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.09 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity111.48 m3·mol-1ChemAxon
Polarizability48.87 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6154
Blood Brain Barrier+0.9091
Caco-2 permeable-0.6637
P-glycoprotein substrateNon-substrate0.5329
P-glycoprotein inhibitor INon-inhibitor0.6944
P-glycoprotein inhibitor IINon-inhibitor0.8798
Renal organic cation transporterNon-inhibitor0.9544
CYP450 2C9 substrateNon-substrate0.8284
CYP450 2D6 substrateNon-substrate0.8024
CYP450 3A4 substrateNon-substrate0.5525
CYP450 1A2 substrateNon-inhibitor0.8202
CYP450 2C9 inhibitorNon-inhibitor0.8543
CYP450 2D6 inhibitorNon-inhibitor0.9115
CYP450 2C19 inhibitorNon-inhibitor0.6866
CYP450 3A4 inhibitorNon-inhibitor0.6952
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9332
Ames testNon AMES toxic0.7026
CarcinogenicityNon-carcinogens0.752
BiodegradationNot ready biodegradable0.7398
Rat acute toxicity2.0022 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9713
hERG inhibition (predictor II)Non-inhibitor0.7692
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Phosphoethanolamines
Alternative Parents
Dialkyl phosphates / N-acyl amines / Secondary carboxylic acid amides / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Phosphoethanolamine / Dialkyl phosphate / Fatty amide / N-acyl-amine / Fatty acyl / Alkyl phosphate / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid derivative / Alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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. 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 September 15, 2010 15:24 / Updated on December 01, 2017 15:54