NAV

Xylarohydroxamate

Identification

Generic Name
Xylarohydroxamate
DrugBank Accession Number
DB03734
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.12
Monoisotopic: 194.030625182
Chemical Formula
C5H8NO7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlucarate dehydrataseNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Beta hydroxy acids and derivatives
Direct Parent
Beta hydroxy acids and derivatives
Alternative Parents
Short-chain hydroxy acids and derivatives / Monosaccharides / Fatty acids and conjugates / Secondary alcohols / Hydroxamic acids / Carboxylic acid salts / Polyols / Monocarboxylic acids and derivatives / Carboxylic acids / Organonitrogen compounds
show 4 more
Substituents
Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Fatty acid / Hydrocarbon derivative / Hydroxamic acid
show 11 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DMGBHBFPSRKPBV-XZIMBLGRSA-M
InChI
InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3+/m0/s1
IUPAC Name
(2R,3S,4S)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butanoate
SMILES
ONC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

References

General References
Not Available
PubChem Compound
5289593
PubChem Substance
46508938
ChemSpider
4451527
PDBe Ligand
XYH
PDB Entries
1ec9 / 4mmw

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 Solubility125.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-3.3Chemaxon
logS-0.23ALOGPS
pKa (Strongest Acidic)3.17Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area150.15 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity46.6 m3·mol-1Chemaxon
Polarizability15.22 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8665
Blood Brain Barrier+0.8815
Caco-2 permeable-0.6807
P-glycoprotein substrateNon-substrate0.8936
P-glycoprotein inhibitor INon-inhibitor0.96
P-glycoprotein inhibitor IINon-inhibitor0.973
Renal organic cation transporterNon-inhibitor0.981
CYP450 2C9 substrateNon-substrate0.861
CYP450 2D6 substrateNon-substrate0.8364
CYP450 3A4 substrateNon-substrate0.6678
CYP450 1A2 substrateNon-inhibitor0.8913
CYP450 2C9 inhibitorNon-inhibitor0.9222
CYP450 2D6 inhibitorNon-inhibitor0.8969
CYP450 2C19 inhibitorNon-inhibitor0.8938
CYP450 3A4 inhibitorNon-inhibitor0.9741
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9931
Ames testAMES toxic0.6279
CarcinogenicityNon-carcinogens0.7066
BiodegradationReady biodegradable0.9585
Rat acute toxicity2.0665 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.994
hERG inhibition (predictor II)Non-inhibitor0.964
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.04163
predicted
DeepCCS 1.0 (2019)
[M+H]+142.4372
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.34973
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glucarate dehydratase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Catalyzes the dehydration of glucarate to 5-keto-4-deoxy-D-glucarate (5-kdGluc). Also acts on L-idarate.
Gene Name
gudD
Uniprot ID
P0AES2
Uniprot Name
Glucarate dehydratase
Molecular Weight
49140.715 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