2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid
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Identification
- Generic Name
- 2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid
- DrugBank Accession Number
- DB02364
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 241.1788
Monoisotopic: 241.071523761 - Chemical Formula
- C7H16NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcyl-CoA thioesterase I Not Available Escherichia coli (strain K12) - 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Trialkyl phosphates / Phosphoethanolamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MOFCKRBDMJNCOC-LURJTMIESA-N
- InChI
- InChI=1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid
- SMILES
- [H][C@](N)(COP(=O)(OCC)OCC)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754161
- PubChem Substance
- 46508316
- ChemSpider
- 16744195
- ZINC
- ZINC000006595392
- PDBe Ligand
- SDP
- PDB Entries
- 1j00 / 3c6b / 3m83 / 4flm / 6h19
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 35.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -2.5 Chemaxon logS -0.84 ALOGPS pKa (Strongest Acidic) 2.19 Chemaxon pKa (Strongest Basic) 9.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 108.08 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 51.38 m3·mol-1 Chemaxon Polarizability 21.98 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 + 0.6401 Blood Brain Barrier - 0.6594 Caco-2 permeable - 0.6911 P-glycoprotein substrate Non-substrate 0.6223 P-glycoprotein inhibitor I Non-inhibitor 0.9258 P-glycoprotein inhibitor II Non-inhibitor 0.9839 Renal organic cation transporter Non-inhibitor 0.9604 CYP450 2C9 substrate Non-substrate 0.9044 CYP450 2D6 substrate Non-substrate 0.8255 CYP450 3A4 substrate Non-substrate 0.7105 CYP450 1A2 substrate Non-inhibitor 0.8935 CYP450 2C9 inhibitor Non-inhibitor 0.892 CYP450 2D6 inhibitor Non-inhibitor 0.876 CYP450 2C19 inhibitor Non-inhibitor 0.8014 CYP450 3A4 inhibitor Non-inhibitor 0.8824 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.992 Ames test Non AMES toxic 0.6637 Carcinogenicity Non-carcinogens 0.6513 Biodegradation Not ready biodegradable 0.6396 Rat acute toxicity 2.4076 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9682 hERG inhibition (predictor II) Non-inhibitor 0.9589
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0100-2900000000-d06dab1ecbc971e529ac Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03g0-0950000000-b82f8abc9d2549ba7e68 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-c37cc5a7411c12d5f9f0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-fa9d0170bf3c5284c8b1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-0900000000-436a3d27c9ab7cdca176 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-0900000000-d07164bb5045782c0e1a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-1900000000-3174c3f626b827dc5a3d 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]- 145.87201 predictedDeepCCS 1.0 (2019) [M+H]+ 148.26756 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.70784 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAcyl-CoA thioesterase I
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Phospholipase activity
- Specific Function
- Hydrolyzes only long chain acyl thioesters (C12-C18). Specificity similar to chymotrypsin.
- Gene Name
- tesA
- Uniprot ID
- P0ADA1
- Uniprot Name
- Acyl-CoA thioesterase I
- Molecular Weight
- 23621.955 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15