Pyridoxal-5'-Phosphate-N-Oxide

Identification

Name
Pyridoxal-5'-Phosphate-N-Oxide
Accession Number
DB03629  (EXPT02377)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 263.1413
Monoisotopic: 263.019488191
Chemical Formula
C8H10NO7P
InChI Key
BBWRYPTUKZTWFD-UHFFFAOYSA-N
InChI
InChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)
IUPAC Name
4-formyl-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-1-olate
SMILES
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=[N+]1[O-]

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAspartate aminotransferaseNot 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3253681
PubChem Substance
46505971
ChemSpider
2503834
HET
NOP
PDB Entries
1ase

Clinical Trials

Clinical Trials
Not Available

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 Solubility2.66 mg/mLALOGPS
logP-0.25ALOGPS
logP-0.75ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.66ChemAxon
pKa (Strongest Basic)0.029ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area129.52 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.96 m3·mol-1ChemAxon
Polarizability21.82 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7313
Blood Brain Barrier+0.8388
Caco-2 permeable-0.6128
P-glycoprotein substrateNon-substrate0.6378
P-glycoprotein inhibitor INon-inhibitor0.8881
P-glycoprotein inhibitor IINon-inhibitor0.9144
Renal organic cation transporterNon-inhibitor0.9011
CYP450 2C9 substrateNon-substrate0.6202
CYP450 2D6 substrateNon-substrate0.8093
CYP450 3A4 substrateNon-substrate0.5523
CYP450 1A2 substrateNon-inhibitor0.8143
CYP450 2C9 inhibitorNon-inhibitor0.8282
CYP450 2D6 inhibitorNon-inhibitor0.871
CYP450 2C19 inhibitorNon-inhibitor0.8099
CYP450 3A4 inhibitorNon-inhibitor0.9488
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9495
Ames testNon AMES toxic0.6105
CarcinogenicityNon-carcinogens0.8857
BiodegradationReady biodegradable0.9522
Rat acute toxicity2.3251 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8592
hERG inhibition (predictor II)Non-inhibitor0.8259
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyridoxals and derivatives. These are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridine carboxaldehydes
Direct Parent
Pyridoxals and derivatives
Alternative Parents
Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Aryl-aldehydes / Pyridinium derivatives / Vinylogous acids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Pyridoxal / Aryl-aldehyde / Monoalkyl phosphate / Hydroxypyridine / Methylpyridine / Organic phosphoric acid derivative / Phosphoric acid ester / Pyridinium / Alkyl phosphate / Vinylogous acid
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Not Available
Gene Name
aspC
Uniprot ID
P00509
Uniprot Name
Aspartate aminotransferase
Molecular Weight
43572.965 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on July 02, 2018 18:05