N-Pyridoxyl-Threonine-5-Monophosphate
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Identification
- Generic Name
- N-Pyridoxyl-Threonine-5-Monophosphate
- DrugBank Accession Number
- DB03576
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 350.2616
Monoisotopic: 350.087902106 - Chemical Formula
- C12H19N2O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UL-allo-threonine aldolase Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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 pyridoxamine 5'-phosphates. These are heterocyclic aromatic compounds containing a pyridoxamine that carries a phosphate group at the 5'-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridoxamines
- Direct Parent
- Pyridoxamine 5'-phosphates
- Alternative Parents
- Alpha amino acids / Aralkylamines / Beta hydroxy acids and derivatives / Hydroxypyridines / Methylpyridines / Monoalkyl phosphates / Heteroaromatic compounds / Secondary alcohols / Amino acids / Dialkylamines show 6 more
- Substituents
- Alcohol / Alkyl phosphate / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IZWQBQLGLAKRMN-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)
- IUPAC Name
- 3-hydroxy-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid
- SMILES
- CC(O)C(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1lw4
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 1.52 mg/mL ALOGPS logP -1.9 ALOGPS logP -5.3 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1 Chemaxon pKa (Strongest Basic) 9.25 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 169.44 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 77.95 m3·mol-1 Chemaxon Polarizability 31.46 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9863 Blood Brain Barrier - 0.7394 Caco-2 permeable - 0.6876 P-glycoprotein substrate Substrate 0.6181 P-glycoprotein inhibitor I Non-inhibitor 0.9099 P-glycoprotein inhibitor II Non-inhibitor 0.9632 Renal organic cation transporter Non-inhibitor 0.9186 CYP450 2C9 substrate Non-substrate 0.7633 CYP450 2D6 substrate Non-substrate 0.804 CYP450 3A4 substrate Non-substrate 0.6352 CYP450 1A2 substrate Non-inhibitor 0.7796 CYP450 2C9 inhibitor Non-inhibitor 0.8565 CYP450 2D6 inhibitor Non-inhibitor 0.85 CYP450 2C19 inhibitor Non-inhibitor 0.7803 CYP450 3A4 inhibitor Non-inhibitor 0.9017 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9366 Ames test Non AMES toxic 0.6792 Carcinogenicity Non-carcinogens 0.8715 Biodegradation Not ready biodegradable 0.9174 Rat acute toxicity 2.1599 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8426 hERG inhibition (predictor II) Non-inhibitor 0.6536
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9023000000-b85f8750897af8fbd947 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0kai-0198000000-7fcb8eaf5637e7ccb87b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9223000000-1a9b99e046acb4e9d181 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0891000000-b716da5e7b89dda1bb69 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-68de7d4a005f5cdd388f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-64e6f75548313df7629e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0900000000-fba0d21d3d285bb3e3f6 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]- 169.11444 predictedDeepCCS 1.0 (2019) [M+H]+ 171.47244 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.5656 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsL-allo-threonine aldolase
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Threonine aldolase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q9X266
- Uniprot Name
- L-allo-threonine aldolase
- Molecular Weight
- 37573.79 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52