2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid
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Identification
- Generic Name
- 2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid
- DrugBank Accession Number
- DB02663
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 181.1268
Monoisotopic: 181.050394389 - Chemical Formula
- C5H12NO4P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamine synthetase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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 d-alpha-amino acids. These are alpha amino acids which have the D-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
- D-alpha-amino acids
- Alternative Parents
- Fatty acids and conjugates / Carboxylic acid salts / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic zwitterions / Organic salts / Organic oxides show 3 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt / D-alpha-amino acid / Fatty acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M758GI0FEX
- CAS number
- 51276-47-2
- InChI Key
- IAJOBQBIJHVGMQ-SCSAIBSYSA-N
- InChI
- InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
- IUPAC Name
- (2R)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
- SMILES
- C[P@@](O)(=O)CC[C@@H](N)C(O)=O
References
- General References
- Not Available
- External Links
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 230 dec °C PhysProp - Predicted Properties
Property Value Source Water Solubility 46.3 mg/mL ALOGPS logP -2.5 ALOGPS logP -3.5 Chemaxon logS -0.59 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) 9.53 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.62 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 39.66 m3·mol-1 Chemaxon Polarizability 16.03 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 - 0.8332 Blood Brain Barrier + 0.7674 Caco-2 permeable - 0.6847 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9685 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9397 CYP450 2C9 substrate Non-substrate 0.758 CYP450 2D6 substrate Non-substrate 0.8029 CYP450 3A4 substrate Non-substrate 0.5977 CYP450 1A2 substrate Non-inhibitor 0.6076 CYP450 2C9 inhibitor Non-inhibitor 0.9295 CYP450 2D6 inhibitor Non-inhibitor 0.939 CYP450 2C19 inhibitor Non-inhibitor 0.9314 CYP450 3A4 inhibitor Non-inhibitor 0.8904 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 1.0 Ames test Non AMES toxic 0.8624 Carcinogenicity Non-carcinogens 0.9064 Biodegradation Ready biodegradable 0.5245 Rat acute toxicity 1.5749 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9677 hERG inhibition (predictor II) Non-inhibitor 0.9474
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9500000000-f262ca017423e9f5b8a7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-13b0bdf072effa7504ce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2900000000-4a9e1e18dc569394ef26 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-069c-9700000000-2ad1b98faa0c77a1bbeb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-7d3a1bb1507da4dacdb2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-833f7c98fad05b67471f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-9000000000-9ca7168beaca87fb106c 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]- 128.98352 predictedDeepCCS 1.0 (2019) [M+H]+ 131.3791 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.52089 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutamine synthetase
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Glutamate-ammonia ligase activity
- Specific Function
- Not Available
- Gene Name
- glnA
- Uniprot ID
- P0A1P6
- Uniprot Name
- Glutamine synthetase
- Molecular Weight
- 51785.27 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45