Phosphonothreonine
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Identification
- Generic Name
- Phosphonothreonine
- DrugBank Accession Number
- DB02482
- Background
The phosphoric acid ester of threonine. Used as an identifier in the analysis of peptides, proteins, and enzymes. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 199.0991
Monoisotopic: 199.024573569 - Chemical Formula
- C4H10NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProtein kinase C theta type Not Available Humans UAurora kinase A Not Available Humans UMitogen-activated protein kinase 1 Not Available Humans UcAMP-dependent protein kinase catalytic subunit alpha Not Available Humans UcAMP-dependent protein kinase catalytic subunit beta Not Available Humans UCyclin-dependent kinase 7 Not Available Humans UThreonine-phosphate decarboxylase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) URhodopsin Not Available Humans UProtein S100-A11 Not Available Humans UMitogen-activated protein kinase 12 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
- Phosphoethanolamines / Monoalkyl phosphates / Fatty acids and conjugates / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Amino acid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Fatty acid / Hydrocarbon derivative / Monoalkyl phosphate show 12 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
- USRGIUJOYOXOQJ-STHAYSLISA-N
- InChI
- InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m0/s1
- IUPAC Name
- (2R,3S)-2-amino-3-(phosphonooxy)butanoic acid
- SMILES
- C[C@H](OP(O)(O)=O)[C@@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10976469
- PubChem Substance
- 46506053
- ChemSpider
- 9151670
- ZINC
- ZINC000001574932
- PDBe Ligand
- D11
- PDB Entries
- 2itk
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 23.5 mg/mL ALOGPS logP -1.9 ALOGPS logP -2.7 Chemaxon logS -0.93 ALOGPS pKa (Strongest Acidic) 1.21 Chemaxon pKa (Strongest Basic) 9.47 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 130.08 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 37.33 m3·mol-1 Chemaxon Polarizability 15.51 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 - 0.842 Blood Brain Barrier + 0.8167 Caco-2 permeable - 0.782 P-glycoprotein substrate Non-substrate 0.7846 P-glycoprotein inhibitor I Non-inhibitor 0.9556 P-glycoprotein inhibitor II Non-inhibitor 0.9888 Renal organic cation transporter Non-inhibitor 0.9687 CYP450 2C9 substrate Non-substrate 0.8027 CYP450 2D6 substrate Non-substrate 0.8397 CYP450 3A4 substrate Non-substrate 0.7197 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9166 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.9064 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9897 Ames test Non AMES toxic 0.7773 Carcinogenicity Non-carcinogens 0.6053 Biodegradation Not ready biodegradable 0.5395 Rat acute toxicity 2.0752 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9712 hERG inhibition (predictor II) Non-inhibitor 0.9615
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9200000000-364397fc89e1879d3efe Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-9200000000-7d5fdb0c157f21ebd96d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9000000000-91c1e6d50dfeb4cb5050 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-6c42840d45b5883a50fa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f53a8156649b945c2aee Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-bd019c3889e1c400271d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-9000000000-a7422ef2feb8c086bd7d 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]- 140.7766875 predictedDarkChem Lite v0.1.0 [M-H]- 127.7029 predictedDeepCCS 1.0 (2019) [M+H]+ 141.5203875 predictedDarkChem Lite v0.1.0 [M+H]+ 130.09865 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.7028875 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.19131 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProtein kinase C theta type
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin-protein transferase activity
- Specific Function
- Calcium-independent, phospholipid- and diacylglycerol (DAG)-dependent serine/threonine-protein kinase that mediates non-redundant functions in T-cell receptor (TCR) signaling, including T-cells act...
- Gene Name
- PRKCQ
- Uniprot ID
- Q04759
- Uniprot Name
- Protein kinase C theta type
- Molecular Weight
- 81864.145 Da
References
2. DetailsAurora kinase A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine/tyrosine kinase activity
- Specific Function
- Mitotic serine/threonine kinases that contributes to the regulation of cell cycle progression. Associates with the centrosome and the spindle microtubules during mitosis and plays a critical role i...
- Gene Name
- AURKA
- Uniprot ID
- O14965
- Uniprot Name
- Aurora kinase A
- Molecular Weight
- 45809.03 Da
References
3. DetailsMitogen-activated protein kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK1
- Uniprot ID
- P28482
- Uniprot Name
- Mitogen-activated protein kinase 1
- Molecular Weight
- 41389.265 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
- Gene Name
- PRKACA
- Uniprot ID
- P17612
- Uniprot Name
- cAMP-dependent protein kinase catalytic subunit alpha
- Molecular Weight
- 40589.38 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Mediates cAMP-dependent signaling triggered by receptor binding to GPCRs. PKA activation regulates diverse cellular processes such as cell proliferation, the cell cycle, differentiation and regulat...
- Gene Name
- PRKACB
- Uniprot ID
- P22694
- Uniprot Name
- cAMP-dependent protein kinase catalytic subunit beta
- Molecular Weight
- 40622.39 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]
6. DetailsCyclin-dependent kinase 7
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription coactivator activity
- Specific Function
- Serine/threonine kinase involved in cell cycle control and in RNA polymerase II-mediated RNA transcription. Cyclin-dependent kinases (CDKs) are activated by the binding to a cyclin and mediate the ...
- Gene Name
- CDK7
- Uniprot ID
- P50613
- Uniprot Name
- Cyclin-dependent kinase 7
- Molecular Weight
- 39038.005 Da
References
7. DetailsThreonine-phosphate decarboxylase
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Threonine-phosphate decarboxylase activity
- Specific Function
- Decarboxylates L-threonine-O-3-phosphate to yield (R)-1-amino-2-propanol O-2-phosphate, the precursor for the linkage between the nucleotide loop and the corrin ring in cobalamin.
- Gene Name
- cobD
- Uniprot ID
- P97084
- Uniprot Name
- Threonine-phosphate decarboxylase
- Molecular Weight
- 40765.305 Da
References
8. DetailsRhodopsin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Photoreceptor activity
- Specific Function
- Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a ...
- Gene Name
- RHO
- Uniprot ID
- P08100
- Uniprot Name
- Rhodopsin
- Molecular Weight
- 38892.335 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]
9. DetailsProtein S100-A11
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- S100 protein binding
- Specific Function
- Facilitates the differentiation and the cornification of keratinocytes.
- Gene Name
- S100A11
- Uniprot ID
- P31949
- Uniprot Name
- Protein S100-A11
- Molecular Weight
- 11740.33 Da
10. DetailsMitogen-activated protein kinase 12
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK12 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK12
- Uniprot ID
- P53778
- Uniprot Name
- Mitogen-activated protein kinase 12
- Molecular Weight
- 41939.84 Da
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17