4-Hydroxy-L-Threonine-5-Monophosphate
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Identification
- Generic Name
- 4-Hydroxy-L-Threonine-5-Monophosphate
- DrugBank Accession Number
- DB02609
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 215.0985
Monoisotopic: 215.019488191 - Chemical Formula
- C4H10NO7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U4-hydroxythreonine-4-phosphate dehydrogenase 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
- Short-chain hydroxy acids and derivatives / Monoalkyl phosphates / Beta hydroxy acids and derivatives / Fatty acids and conjugates / Secondary alcohols / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides show 3 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Amine / Amino acid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Fatty acid / Hydrocarbon derivative show 16 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- L-threonine derivative, O-phosphoamino acid (CHEBI:18336)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FKHAKIJOKDGEII-GBXIJSLDSA-N
- InChI
- InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1
- IUPAC Name
- (2S,3S)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid
- SMILES
- N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ps6
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 22.7 mg/mL ALOGPS logP -2.4 ALOGPS logP -3.9 Chemaxon logS -0.98 ALOGPS pKa (Strongest Acidic) 1.31 Chemaxon pKa (Strongest Basic) 8.93 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 5 Chemaxon Refractivity 38.88 m3·mol-1 Chemaxon Polarizability 16.6 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 - 0.98 Blood Brain Barrier + 0.5596 Caco-2 permeable - 0.7237 P-glycoprotein substrate Non-substrate 0.7708 P-glycoprotein inhibitor I Non-inhibitor 0.8885 P-glycoprotein inhibitor II Non-inhibitor 0.9655 Renal organic cation transporter Non-inhibitor 0.9649 CYP450 2C9 substrate Non-substrate 0.8393 CYP450 2D6 substrate Non-substrate 0.8267 CYP450 3A4 substrate Non-substrate 0.6885 CYP450 1A2 substrate Non-inhibitor 0.8764 CYP450 2C9 inhibitor Non-inhibitor 0.891 CYP450 2D6 inhibitor Non-inhibitor 0.8663 CYP450 2C19 inhibitor Non-inhibitor 0.8561 CYP450 3A4 inhibitor Non-inhibitor 0.9033 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9874 Ames test Non AMES toxic 0.7276 Carcinogenicity Non-carcinogens 0.8696 Biodegradation Ready biodegradable 0.6396 Rat acute toxicity 1.9003 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9854 hERG inhibition (predictor II) Non-inhibitor 0.9201
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9200000000-a8f91387710592709ff8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9120000000-da6e1e80a1c27035e9cd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9070000000-dcfe64f976ea47f44af4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ef724d5177083af378f0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9100000000-8407e51179c4efd4283a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-69d3a4dc177807ffb07a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-9000000000-f5beb4ff773d7a58de08 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]- 142.9389485 predictedDarkChem Lite v0.1.0 [M-H]- 137.77275 predictedDeepCCS 1.0 (2019) [M+H]+ 142.7583485 predictedDarkChem Lite v0.1.0 [M+H]+ 140.16832 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.0434485 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.08086 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the NAD(P)-dependent oxidation of 4-(phosphohydroxy)-L-threonine (HTP) into 2-amino-3-oxo-4-(phosphohydroxy)butyric acid which spontaneously decarboxylates to form 3-amino-2-oxopropyl pho...
- Gene Name
- pdxA
- Uniprot ID
- P19624
- Uniprot Name
- 4-hydroxythreonine-4-phosphate dehydrogenase
- Molecular Weight
- 35113.47 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44