3-Phosphono-D-alanine
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Identification
- Generic Name
- 3-Phosphono-D-alanine
- DrugBank Accession Number
- DB03292
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 169.0731
Monoisotopic: 169.014008883 - Chemical Formula
- C3H8NO5P
- Synonyms
- (S)-2-Amino-3-phosphonopropanoic acid
- D-2-Amino-3-phosphonopropionic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphoserine phosphatase 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. 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
- Organic phosphonic acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZL1D9LZ2KD
- CAS number
- 128241-72-5
- InChI Key
- LBTABPSJONFLPO-UWTATZPHSA-N
- InChI
- InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
- IUPAC Name
- (2S)-2-amino-3-phosphonopropanoic acid
- SMILES
- [H][C@@](N)(CP(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446873
- PubChem Substance
- 46506843
- ChemSpider
- 394116
- ChEMBL
- CHEMBL1231023
- ZINC
- ZINC000003873029
- PDBe Ligand
- APO
- PDB Entries
- 1l8l / 7lub
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 34.7 mg/mL ALOGPS logP -2.5 ALOGPS logP -3.8 Chemaxon logS -0.69 ALOGPS pKa (Strongest Acidic) 1.4 Chemaxon pKa (Strongest Basic) 9.83 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 120.85 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 31.08 m3·mol-1 Chemaxon Polarizability 12.86 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 - 0.9406 Blood Brain Barrier + 0.5135 Caco-2 permeable - 0.7303 P-glycoprotein substrate Non-substrate 0.7965 P-glycoprotein inhibitor I Non-inhibitor 0.9664 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9669 CYP450 2C9 substrate Non-substrate 0.8126 CYP450 2D6 substrate Non-substrate 0.8177 CYP450 3A4 substrate Non-substrate 0.7138 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9429 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9219 CYP450 3A4 inhibitor Non-inhibitor 0.8947 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9974 Ames test Non AMES toxic 0.7826 Carcinogenicity Non-carcinogens 0.824 Biodegradation Ready biodegradable 0.7751 Rat acute toxicity 1.6183 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9642 hERG inhibition (predictor II) Non-inhibitor 0.9574
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00e9-9500000000-25e7ef18b28da038081f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-3900000000-82af45fba15a850e74dc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-eedf32e74da5f18015c9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-9400000000-ed7c8782016e83829dbb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03ki-9000000000-708380e110911e2b1277 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9000000000-6170d4f469fbea4a9142 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-9000000000-530c9faba758343b2633 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]- 121.95576 predictedDeepCCS 1.0 (2019) [M+H]+ 124.50131 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.00279 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhosphoserine phosphatase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Catalyzes the last step in the biosynthesis of serine from carbohydrates. The reaction mechanism proceeds via the formation of a phosphoryl-enzyme intermediates.
- Gene Name
- PSPH
- Uniprot ID
- P78330
- Uniprot Name
- Phosphoserine phosphatase
- Molecular Weight
- 25007.49 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52