N-Methyl-Pyridoxal-5'-Phosphate

Identification

Name
N-Methyl-Pyridoxal-5'-Phosphate
Accession Number
DB01639  (EXPT02223)
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: 262.1764
Monoisotopic: 262.048048665
Chemical Formula
C9H13NO6P
InChI Key
CBNMAKRKGWDQHB-UHFFFAOYSA-O
InChI
InChI=1S/C9H12NO6P/c1-6-9(12)8(4-11)7(3-10(6)2)5-16-17(13,14)15/h3-4H,5H2,1-2H3,(H2-,11,12,13,14,15)/p+1
IUPAC Name
4-formyl-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridin-1-ium
SMILES
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=[N+]1C

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
5168640
PubChem Substance
46507208
ChemSpider
4341218
HET
MPL
PDB Entries
1asd

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 Solubility0.499 mg/mLALOGPS
logP-2.1ALOGPS
logP-4.4ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.94 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.15 m3·mol-1ChemAxon
Polarizability23.36 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.99
Blood Brain Barrier+0.783
Caco-2 permeable-0.5986
P-glycoprotein substrateNon-substrate0.648
P-glycoprotein inhibitor INon-inhibitor0.9228
P-glycoprotein inhibitor IINon-inhibitor0.826
Renal organic cation transporterNon-inhibitor0.8576
CYP450 2C9 substrateNon-substrate0.7409
CYP450 2D6 substrateNon-substrate0.8071
CYP450 3A4 substrateNon-substrate0.5171
CYP450 1A2 substrateNon-inhibitor0.8306
CYP450 2C9 inhibitorNon-inhibitor0.8723
CYP450 2D6 inhibitorNon-inhibitor0.8587
CYP450 2C19 inhibitorNon-inhibitor0.8116
CYP450 3A4 inhibitorNon-inhibitor0.9651
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9552
Ames testNon AMES toxic0.6308
CarcinogenicityNon-carcinogens0.9035
BiodegradationReady biodegradable0.7839
Rat acute toxicity2.6791 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8476
hERG inhibition (predictor II)Non-inhibitor0.7501
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
N-methylpyridinium compounds / Monoalkyl phosphates / Hydroxypyridines / Aryl-aldehydes / Pyridinium derivatives / Vinylogous acids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Pyridoxal / Aryl-aldehyde / Monoalkyl phosphate / N-methylpyridinium / Hydroxypyridine / Methylpyridine / Organic phosphoric acid derivative / Phosphoric acid ester / Pyridinium / Alkyl phosphate
show 13 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 November 02, 2018 05:04