NAV

N-Pyridoxyl-Threonine-5-Monophosphate

Identification

Generic Name
N-Pyridoxyl-Threonine-5-Monophosphate
DrugBank Accession Number
DB03576
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 350.2616
Monoisotopic: 350.087902106
Chemical Formula
C12H19N2O8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UL-allo-threonine aldolaseNot AvailableThermotoga 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
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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
PubChem Compound
3378336
PubChem Substance
46507120
ChemSpider
2623623
PDBe Ligand
TLP
PDB Entries
1lw4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.52 mg/mLALOGPS
logP-1.9ALOGPS
logP-5.3Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1Chemaxon
pKa (Strongest Basic)9.25Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area169.44 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity77.95 m3·mol-1Chemaxon
Polarizability31.46 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9863
Blood Brain Barrier-0.7394
Caco-2 permeable-0.6876
P-glycoprotein substrateSubstrate0.6181
P-glycoprotein inhibitor INon-inhibitor0.9099
P-glycoprotein inhibitor IINon-inhibitor0.9632
Renal organic cation transporterNon-inhibitor0.9186
CYP450 2C9 substrateNon-substrate0.7633
CYP450 2D6 substrateNon-substrate0.804
CYP450 3A4 substrateNon-substrate0.6352
CYP450 1A2 substrateNon-inhibitor0.7796
CYP450 2C9 inhibitorNon-inhibitor0.8565
CYP450 2D6 inhibitorNon-inhibitor0.85
CYP450 2C19 inhibitorNon-inhibitor0.7803
CYP450 3A4 inhibitorNon-inhibitor0.9017
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9366
Ames testNon AMES toxic0.6792
CarcinogenicityNon-carcinogens0.8715
BiodegradationNot ready biodegradable0.9174
Rat acute toxicity2.1599 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8426
hERG inhibition (predictor II)Non-inhibitor0.6536
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9023000000-b85f8750897af8fbd947
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-0198000000-7fcb8eaf5637e7ccb87b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9223000000-1a9b99e046acb4e9d181
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0891000000-b716da5e7b89dda1bb69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-68de7d4a005f5cdd388f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-64e6f75548313df7629e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0900000000-fba0d21d3d285bb3e3f6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.11444
predicted
DeepCCS 1.0 (2019)
[M+H]+171.47244
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.5656
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. L-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