NAV

N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE

Identification

Generic Name
N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE
DrugBank Accession Number
DB04765
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 392.2983
Monoisotopic: 392.098466792
Chemical Formula
C14H21N2O9P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
D-alpha-amino acids / Amino fatty acids / Aralkylamines / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Hydroxy fatty acids / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Amino acids
show 7 more
Substituents
Alkyl phosphate / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle
show 23 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
CNIVMJHNGQZEAY-AWEZNQCLSA-N
InChI
InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1
IUPAC Name
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpentanedioic acid
SMILES
CC1=NC=C(COP(O)(O)=O)C(CN[C@@](C)(CCC(O)=O)C(O)=O)=C1O

References

General References
Not Available
PubChem Compound
4369488
PubChem Substance
46504740
ChemSpider
3572032
ZINC
ZINC000012504501
PDBe Ligand
PMG
PDB Entries
1x29

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 Solubility0.77 mg/mLALOGPS
logP-2ALOGPS
logP-4.3Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1Chemaxon
pKa (Strongest Basic)9.92Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area186.51 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity87.49 m3·mol-1Chemaxon
Polarizability35.46 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9678
Blood Brain Barrier-0.9015
Caco-2 permeable-0.668
P-glycoprotein substrateSubstrate0.8099
P-glycoprotein inhibitor INon-inhibitor0.8249
P-glycoprotein inhibitor IINon-inhibitor0.9768
Renal organic cation transporterNon-inhibitor0.8799
CYP450 2C9 substrateNon-substrate0.7509
CYP450 2D6 substrateNon-substrate0.7649
CYP450 3A4 substrateNon-substrate0.5229
CYP450 1A2 substrateNon-inhibitor0.7783
CYP450 2C9 inhibitorNon-inhibitor0.8357
CYP450 2D6 inhibitorNon-inhibitor0.8557
CYP450 2C19 inhibitorNon-inhibitor0.7464
CYP450 3A4 inhibitorNon-inhibitor0.8792
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9456
Ames testNon AMES toxic0.6949
CarcinogenicityNon-carcinogens0.9039
BiodegradationNot ready biodegradable0.9544
Rat acute toxicity2.5087 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6359
hERG inhibition (predictor II)Non-inhibitor0.6324
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, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-4029000000-89315312ea67ee269517
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0119000000-3a8b6f30a5a18e567773
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-8009000000-1b7a8ec7dc820c666b6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0692000000-4cf94567b136c4d247cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9011000000-cd06edf060d6f35e3e89
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-1910000000-f958f7c66dd87eebbf06
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]-175.22197
predicted
DeepCCS 1.0 (2019)
[M+H]+177.57997
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.13971
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aspartate aminotransferase
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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52