Identification
- Generic Name
- 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid
- DrugBank Accession Number
- DB03821
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid (DB03821)
- Weight
- Average: 201.0719
Monoisotopic: 201.003838127 - Chemical Formula
- C3H8NO7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UArylsulfatase A Not Available Humans - 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.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 serine and derivatives. These are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Serine and derivatives
- Alternative Parents
- L-alpha-amino acids / Phosphoethanolamines / Monoalkyl phosphates / Beta hydroxy acids and derivatives / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Alpha-amino acid / Amine / Amino acid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Hydroxy acid show 14 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JVLKWZAWYDOHCD-GPKNORDASA-N
- InChI
- InChI=1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/t1-,3+/m1/s1
- IUPAC Name
- (2S,3S)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid
- SMILES
- [H][C@@](N)(C(O)=O)[C@@]([H])(O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753979
- PubChem Substance
- 46505746
- ChemSpider
- 16743971
- ZINC
- ZINC000012503936
- PDBe Ligand
- FGP
- PDB Entries
- 1n2k / 1n2l / 4mhx / 4miv
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 24.1 mg/mL ALOGPS logP -1.9 ALOGPS logP -3.5 Chemaxon logS -0.92 ALOGPS pKa (Strongest Acidic) 0.91 Chemaxon pKa (Strongest Basic) 8.82 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 150.31 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 33.94 m3·mol-1 Chemaxon Polarizability 14.47 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 - 0.9634 Blood Brain Barrier + 0.7856 Caco-2 permeable - 0.7875 P-glycoprotein substrate Non-substrate 0.8309 P-glycoprotein inhibitor I Non-inhibitor 0.9738 P-glycoprotein inhibitor II Non-inhibitor 0.9925 Renal organic cation transporter Non-inhibitor 0.9746 CYP450 2C9 substrate Non-substrate 0.8249 CYP450 2D6 substrate Non-substrate 0.8418 CYP450 3A4 substrate Non-substrate 0.7616 CYP450 1A2 substrate Non-inhibitor 0.8073 CYP450 2C9 inhibitor Non-inhibitor 0.913 CYP450 2D6 inhibitor Non-inhibitor 0.8641 CYP450 2C19 inhibitor Non-inhibitor 0.8517 CYP450 3A4 inhibitor Non-inhibitor 0.8829 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.993 Ames test Non AMES toxic 0.8141 Carcinogenicity Non-carcinogens 0.6792 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 1.8029 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9821 hERG inhibition (predictor II) Non-inhibitor 0.9652
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sulfuric ester hydrolase activity
- Specific Function
- Hydrolyzes cerebroside sulfate.
- Gene Name
- ARSA
- Uniprot ID
- P15289
- Uniprot Name
- Arylsulfatase A
- Molecular Weight
- 53587.6 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52