NAV

PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER

Identification

Generic Name
PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
DrugBank Accession Number
DB07657
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 423.5243
Monoisotopic: 423.274974593
Chemical Formula
C20H42NO6P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhospholipase A2Not AvailableHumans
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
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 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
Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl phosphate / Fatty acyl / Fatty amide / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][C@@](CCCC)(CO[P@](O)(=O)OCCO)NC(=O)CCCCCCCCCCC

References

General References
Not Available
PubChem Compound
131505
PubChem Substance
99444128
ChemSpider
116223
PDBe Ligand
DHG
PDB Entries
5p2p

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP4.6Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.91Chemaxon
pKa (Strongest Basic)-1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area105.09 Å2Chemaxon
Rotatable Bond Count20Chemaxon
Refractivity111.48 m3·mol-1Chemaxon
Polarizability48.98 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/MSsplash10-001i-0390000000-b870f1c8cf77137b7a0e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0001900000-57955521ceb4e94a0d29
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0091000000-45600753c37f85b8e848
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ba-9615600000-3607d0be9b7504980aa6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8d-3900000000-549a16eec089141cbe87
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9410000000-0ef8fcb8e243a61e850d
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]-237.0309928
predicted
DarkChem Lite v0.1.0
[M-H]-193.59523
predicted
DeepCCS 1.0 (2019)
[M+H]+237.6639928
predicted
DarkChem Lite v0.1.0
[M+H]+195.95323
predicted
DeepCCS 1.0 (2019)
[M+Na]+237.4418928
predicted
DarkChem Lite v0.1.0
[M+Na]+202.4528
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phospholipase 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
  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. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52