NAV

L-Threonohydroxamate 4-Phosphate

Identification

Generic Name
L-Threonohydroxamate 4-Phosphate
DrugBank Accession Number
DB03855
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 233.1137
Monoisotopic: 233.030052877
Chemical Formula
C4H12NO8P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-keto-L-gulonate-6-phosphate decarboxylase UlaDNot 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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CSVKNYIFCYRDJM-NUNKFHFFSA-N
InChI
InChI=1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m0/s1
IUPAC Name
[(2S,3R,4S)-2,3,4-trihydroxy-4-(hydroxyamino)butoxy]phosphonic acid
SMILES
[H][C@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)NO

References

General References
Not Available
PubChem Compound
49867766
PubChem Substance
46505125
ChemSpider
25058264
ZINC
ZINC000005829810
PDBe Ligand
TX4
PDB Entries
1q6l / 1so3 / 1so4 / 1so5 / 1so6

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 Solubility15.6 mg/mLALOGPS
logP-2.3ALOGPS
logP-4.1Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.4Chemaxon
pKa (Strongest Basic)1.47Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area159.71 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity52.3 m3·mol-1Chemaxon
Polarizability18.11 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7064
Blood Brain Barrier+0.846
Caco-2 permeable-0.6464
P-glycoprotein substrateNon-substrate0.8163
P-glycoprotein inhibitor INon-inhibitor0.8157
P-glycoprotein inhibitor IINon-inhibitor0.9383
Renal organic cation transporterNon-inhibitor0.9674
CYP450 2C9 substrateNon-substrate0.8033
CYP450 2D6 substrateNon-substrate0.8117
CYP450 3A4 substrateNon-substrate0.5999
CYP450 1A2 substrateNon-inhibitor0.8358
CYP450 2C9 inhibitorNon-inhibitor0.863
CYP450 2D6 inhibitorNon-inhibitor0.8895
CYP450 2C19 inhibitorNon-inhibitor0.8253
CYP450 3A4 inhibitorNon-inhibitor0.9717
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9601
Ames testAMES toxic0.5113
CarcinogenicityNon-carcinogens0.7944
BiodegradationNot ready biodegradable0.6505
Rat acute toxicity2.3605 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9851
hERG inhibition (predictor II)Non-inhibitor0.8991
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. 3-keto-L-gulonate-6-phosphate decarboxylase UlaD
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Orotidine-5'-phosphate decarboxylase activity
Specific Function
Catalyzes the decarboxylation of 3-keto-L-gulonate-6-P into L-xylulose-5-P. Is involved in the anaerobic L-ascorbate utilization.
Gene Name
ulaD
Uniprot ID
P39304
Uniprot Name
3-keto-L-gulonate-6-phosphate decarboxylase UlaD
Molecular Weight
23577.835 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 June 12, 2020 16:52