N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE

Identification

Name
N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE
Accession Number
DB04762
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 378.2717
Monoisotopic: 378.082816728
Chemical Formula
C13H19N2O9P
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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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
Adverse Effects
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Glutamic acid and derivatives
Alternative Parents
Pyridoxamine 5'-phosphates / D-alpha-amino acids / Amino fatty acids / Aralkylamines / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Hydroxy fatty acids / Dicarboxylic acids and derivatives / Heteroaromatic compounds
show 8 more
Substituents
Alkyl phosphate / Alpha-amino acid / Amine / Amino acid / Amino fatty acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JMRKOGDJNHPMHS-SNVBAGLBSA-N
InChI
InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1
IUPAC Name
(2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanedioic acid
SMILES
CC1=NC=C(COP(O)(O)=O)C(CN[[email protected]](CCC(O)=O)C(O)=O)=C1O

References

General References
Not Available
PubChem Compound
4369489
PubChem Substance
46506563
ChemSpider
3572033
ZINC
ZINC000012501129
PDBe Ligand
PDG
PDB Entries
1x2a / 2gmu / 4ce5 / 5k8b

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 Solubility0.819 mg/mLALOGPS
logP-2.1ALOGPS
logP-4.8ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)0.98ChemAxon
pKa (Strongest Basic)10.12ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area186.51 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity82.78 m3·mol-1ChemAxon
Polarizability33.69 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9861
Blood Brain Barrier-0.9452
Caco-2 permeable-0.6911
P-glycoprotein substrateSubstrate0.7125
P-glycoprotein inhibitor INon-inhibitor0.8364
P-glycoprotein inhibitor IINon-inhibitor0.954
Renal organic cation transporterNon-inhibitor0.8584
CYP450 2C9 substrateNon-substrate0.7133
CYP450 2D6 substrateNon-substrate0.7772
CYP450 3A4 substrateNon-substrate0.5612
CYP450 1A2 substrateNon-inhibitor0.7613
CYP450 2C9 inhibitorNon-inhibitor0.8489
CYP450 2D6 inhibitorNon-inhibitor0.8772
CYP450 2C19 inhibitorNon-inhibitor0.7545
CYP450 3A4 inhibitorNon-inhibitor0.8953
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9479
Ames testNon AMES toxic0.6897
CarcinogenicityNon-carcinogens0.9191
BiodegradationNot ready biodegradable0.7365
Rat acute toxicity2.3040 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5137
hERG inhibition (predictor II)Inhibitor0.5062
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 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

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

Drug created on September 11, 2007 11:49 / Updated on June 12, 2020 10:52

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