NAV

4-Phospho-D-erythronohydroxamic acid

Identification

Generic Name
4-Phospho-D-erythronohydroxamic acid
DrugBank Accession Number
DB04496
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 231.0979
Monoisotopic: 231.014402813
Chemical Formula
C4H10NO8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URibose-5-phosphate isomerase BNot AvailableMycobacterium tuberculosis
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharide phosphates
Alternative Parents
Monoalkyl phosphates / Secondary alcohols / Hydroxamic acids / 1,2-diols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,2-diol / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid / Monoalkyl phosphate / Monosaccharide phosphate
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
718599-64-5
InChI Key
JJQQOJRGUHNREK-PWNYCUMCSA-N
InChI
InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
IUPAC Name
[(2R,3R)-2,3-dihydroxy-3-(hydroxycarbamoyl)propoxy]phosphonic acid
SMILES
[H]N(O)C(=O)[C@H](O)[C@H](O)COP(O)(O)=O

References

General References
Not Available
PubChem Compound
449303
PubChem Substance
46505228
ChemSpider
395872
BindingDB
50148767
ChEMBL
CHEMBL116018
PDBe Ligand
RES
PDB Entries
2bes / 2iz0 / 2iz1 / 2x1t / 3k8c / 4p6c / 4p6p

Clinical Trials

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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 Solubility11.4 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.1Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.47Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area156.55 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity40.81 m3·mol-1Chemaxon
Polarizability17.25 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7471
Blood Brain Barrier+0.8622
Caco-2 permeable-0.6612
P-glycoprotein substrateNon-substrate0.7915
P-glycoprotein inhibitor INon-inhibitor0.7971
P-glycoprotein inhibitor IINon-inhibitor0.8714
Renal organic cation transporterNon-inhibitor0.972
CYP450 2C9 substrateNon-substrate0.8024
CYP450 2D6 substrateNon-substrate0.819
CYP450 3A4 substrateNon-substrate0.6019
CYP450 1A2 substrateNon-inhibitor0.8525
CYP450 2C9 inhibitorNon-inhibitor0.8727
CYP450 2D6 inhibitorNon-inhibitor0.8974
CYP450 2C19 inhibitorNon-inhibitor0.8326
CYP450 3A4 inhibitorNon-inhibitor0.9633
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9753
Ames testAMES toxic0.5185
CarcinogenicityNon-carcinogens0.794
BiodegradationReady biodegradable0.5533
Rat acute toxicity2.3457 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9902
hERG inhibition (predictor II)Non-inhibitor0.9054
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-MSsplash10-0002-9100000000-232b240543e2b376ba5e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9000000000-f02c1b9a3b8134189c4d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-6390000000-3a2b7dcafc1c693ef868
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-e93cf2cc11aa1998270d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9300000000-0e28867a80743688c416
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-bcba9085f798d390d292
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-48285429813f08a9336c
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]-150.5834861
predicted
DarkChem Lite v0.1.0
[M-H]-133.45375
predicted
DeepCCS 1.0 (2019)
[M+H]+149.7870861
predicted
DarkChem Lite v0.1.0
[M+H]+135.80675
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.4725861
predicted
DarkChem Lite v0.1.0
[M+Na]+142.17163
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ribose-5-phosphate isomerase B
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes the interconversion of ribulose-5-P and ribose-5-P. It has not isomerase activity towards D-allose 6-phosphate.
Specific Function
Ribose-5-phosphate isomerase activity
Gene Name
rpiB
Uniprot ID
P9WKD7
Uniprot Name
Ribose-5-phosphate isomerase B
Molecular Weight
17277.355 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52