NAV

N-Pyridoxyl-2-Methylalanine-5-Phosphate

Identification

Generic Name
N-Pyridoxyl-2-Methylalanine-5-Phosphate
DrugBank Accession Number
DB04241
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 334.2622
Monoisotopic: 334.092987484
Chemical Formula
C12H19N2O7P
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
U2,2-dialkylglycine decarboxylaseNot AvailablePseudomonas cepacia
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
Alpha amino acids / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Aralkylamines / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines / Carboxylic acids
show 5 more
Substituents
Alkyl phosphate / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group
show 19 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
NHGDGJKONAZETF-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)
IUPAC Name
2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid
SMILES
CC1=NC=C(COP(O)(O)=O)C(CNC(C)(C)C(O)=O)=C1O

References

General References
Not Available
PubChem Compound
445009
PubChem Substance
46507871
ChemSpider
392772
ZINC
ZINC000002046989
PDBe Ligand
NMA
PDB Entries
1d7v

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 Solubility0.992 mg/mLALOGPS
logP-1ALOGPS
logP-3.8Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.06Chemaxon
pKa (Strongest Basic)9.66Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area149.21 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity76.7 m3·mol-1Chemaxon
Polarizability30.72 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.974
Blood Brain Barrier-0.8459
Caco-2 permeable-0.6543
P-glycoprotein substrateSubstrate0.7479
P-glycoprotein inhibitor INon-inhibitor0.8045
P-glycoprotein inhibitor IINon-inhibitor0.9615
Renal organic cation transporterNon-inhibitor0.9189
CYP450 2C9 substrateNon-substrate0.7205
CYP450 2D6 substrateNon-substrate0.7889
CYP450 3A4 substrateNon-substrate0.5619
CYP450 1A2 substrateNon-inhibitor0.7628
CYP450 2C9 inhibitorNon-inhibitor0.7906
CYP450 2D6 inhibitorNon-inhibitor0.847
CYP450 2C19 inhibitorNon-inhibitor0.7446
CYP450 3A4 inhibitorNon-inhibitor0.8202
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8896
Ames testNon AMES toxic0.6674
CarcinogenicityNon-carcinogens0.8658
BiodegradationNot ready biodegradable0.9761
Rat acute toxicity2.3725 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8888
hERG inhibition (predictor II)Non-inhibitor0.6446
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-MSsplash10-0002-9251000000-1ff7537166c2622f74ab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0049000000-46c15becdea8fd70858e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9031000000-69429f1d239f6ae177a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1982000000-b2931e06b0a95a083879
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-2c0e23e32e082d7e1719
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-58feeba43a37937c8ae6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-e5ca6301a8ff3db7dc88
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]-163.06886
predicted
DeepCCS 1.0 (2019)
[M+H]+165.42686
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.2483
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 2,2-dialkylglycine decarboxylase
Kind
Protein
Organism
Pseudomonas cepacia
Pharmacological action
Unknown
General Function
Transaminase activity
Specific Function
The dialkylglycine decarboxylase is of interest because it normally catalyzes both decarboxylation and amino transfer. It may be more properly described as a decarboxylating aminotransferase rather...
Gene Name
dgdA
Uniprot ID
P16932
Uniprot Name
2,2-dialkylglycine decarboxylase
Molecular Weight
46443.91 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