NAV

PMP-hydroxyisoxazole, pyridoxamine-5-phosphate-hydroxyisoxazole

Identification

Generic Name
PMP-hydroxyisoxazole, pyridoxamine-5-phosphate-hydroxyisoxazole
DrugBank Accession Number
DB03097
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 331.2185
Monoisotopic: 331.056936329
Chemical Formula
C11H14N3O7P
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
UAlanine racemaseNot AvailableGeobacillus stearothermophilus
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
Secondary alkylarylamines / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Aralkylamines / Isoxazoles / Heteroaromatic compounds / Lactams / Oxacyclic compounds / Azacyclic compounds
show 4 more
Substituents
Alkyl phosphate / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Isoxazole
show 15 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
PXWFNGNWQUPGPJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
IUPAC Name
[(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methoxy]phosphonic acid
SMILES
[H]N(CC1=C(O)C(C)=NC=C1COP(O)(O)=O)C1=CON([H])C1=O

References

General References
Not Available
PubChem Compound
445008
PubChem Substance
46507431
ChemSpider
392771
ZINC
ZINC000002046808
PDBe Ligand
7TS
PDB Entries
1xqk / 1xql / 5u3f / 7cep / 7ces / 7cet / 7ceu / 7e6c

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 Solubility1.08 mg/mLALOGPS
logP-0.71ALOGPS
logP-3.4Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.75Chemaxon
pKa (Strongest Basic)6.76Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area150.24 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity74.19 m3·mol-1Chemaxon
Polarizability28.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8724
Blood Brain Barrier-0.569
Caco-2 permeable-0.6669
P-glycoprotein substrateSubstrate0.5274
P-glycoprotein inhibitor INon-inhibitor0.8601
P-glycoprotein inhibitor IINon-inhibitor0.9783
Renal organic cation transporterNon-inhibitor0.9358
CYP450 2C9 substrateNon-substrate0.7891
CYP450 2D6 substrateNon-substrate0.8071
CYP450 3A4 substrateNon-substrate0.5319
CYP450 1A2 substrateNon-inhibitor0.7632
CYP450 2C9 inhibitorNon-inhibitor0.7836
CYP450 2D6 inhibitorNon-inhibitor0.8557
CYP450 2C19 inhibitorNon-inhibitor0.7234
CYP450 3A4 inhibitorNon-inhibitor0.6479
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7858
Ames testNon AMES toxic0.5292
CarcinogenicityNon-carcinogens0.8466
BiodegradationNot ready biodegradable0.9926
Rat acute toxicity2.4217 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9069
hERG inhibition (predictor II)Non-inhibitor0.6523
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-MSsplash10-0002-9052000000-5884f49fd886ef9c972d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0019000000-815bc240157115dcb4da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ba-9041000000-4b90e18953a415d17196
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0966000000-b960976ef9b21029fa65
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-5b9c2629eda64da62458
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-7901000000-974dea39b374ebe00bed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4ecb0f172026237380dc
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]-154.06761
predicted
DeepCCS 1.0 (2019)
[M+H]+156.42561
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.01549
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alanine racemase
Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the interconversion of L-alanine and D-alanine. Also weakly active on serine.
Gene Name
alr
Uniprot ID
P10724
Uniprot Name
Alanine racemase
Molecular Weight
43592.715 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