NAV

4-Hydroxy-L-Threonine-5-Monophosphate

Identification

Generic Name
4-Hydroxy-L-Threonine-5-Monophosphate
DrugBank Accession Number
DB02609
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 215.0985
Monoisotopic: 215.019488191
Chemical Formula
C4H10NO7P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U4-hydroxythreonine-4-phosphate dehydrogenaseNot AvailableEscherichia 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
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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 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
Human Metabolome Database
HMDB0006802
KEGG Compound
C06055
PubChem Compound
440901
PubChem Substance
46505076
ChemSpider
389731
ChEBI
18336
PDBe Ligand
4TP
PDB Entries
1ps6

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 Solubility22.7 mg/mLALOGPS
logP-2.4ALOGPS
logP-3.9Chemaxon
logS-0.98ALOGPS
pKa (Strongest Acidic)1.31Chemaxon
pKa (Strongest Basic)8.93Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area150.31 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity38.88 m3·mol-1Chemaxon
Polarizability16.6 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.98
Blood Brain Barrier+0.5596
Caco-2 permeable-0.7237
P-glycoprotein substrateNon-substrate0.7708
P-glycoprotein inhibitor INon-inhibitor0.8885
P-glycoprotein inhibitor IINon-inhibitor0.9655
Renal organic cation transporterNon-inhibitor0.9649
CYP450 2C9 substrateNon-substrate0.8393
CYP450 2D6 substrateNon-substrate0.8267
CYP450 3A4 substrateNon-substrate0.6885
CYP450 1A2 substrateNon-inhibitor0.8764
CYP450 2C9 inhibitorNon-inhibitor0.891
CYP450 2D6 inhibitorNon-inhibitor0.8663
CYP450 2C19 inhibitorNon-inhibitor0.8561
CYP450 3A4 inhibitorNon-inhibitor0.9033
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9874
Ames testNon AMES toxic0.7276
CarcinogenicityNon-carcinogens0.8696
BiodegradationReady biodegradable0.6396
Rat acute toxicity1.9003 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9854
hERG inhibition (predictor II)Non-inhibitor0.9201
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-MSsplash10-0002-9200000000-a8f91387710592709ff8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9120000000-da6e1e80a1c27035e9cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9070000000-dcfe64f976ea47f44af4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-ef724d5177083af378f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9100000000-8407e51179c4efd4283a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-69d3a4dc177807ffb07a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-9000000000-f5beb4ff773d7a58de08
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]-142.9389485
predicted
DarkChem Lite v0.1.0
[M-H]-137.77275
predicted
DeepCCS 1.0 (2019)
[M+H]+142.7583485
predicted
DarkChem Lite v0.1.0
[M+H]+140.16832
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.0434485
predicted
DarkChem Lite v0.1.0
[M+Na]+146.08086
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 4-hydroxythreonine-4-phosphate dehydrogenase
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44