N-(5'-phosphopyridoxyl)-L-alanine

Identification

Name
N-(5'-phosphopyridoxyl)-L-alanine
Accession Number
DB04467
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 320.2356
Monoisotopic: 320.07733742
Chemical Formula
C11H17N2O7P
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UL-cysteine/cystine lyase C-DESNot AvailableSynechocystis sp. (strain PCC 6714)
UAlanine racemaseNot AvailableGeobacillus stearothermophilus
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 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
Alanine and derivatives / L-alpha-amino acids / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Aralkylamines / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines
show 6 more
Substituents
Alanine or derivatives / Alkyl phosphate / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monohydroxypyridine, non-proteinogenic L-alpha-amino acid, L-alanine derivative, phosphate monoester (CHEBI:44770)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WACJCHFWJNNBPR-ZETCQYMHSA-N
InChI
InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
IUPAC Name
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propanoic acid
SMILES
[H][[email protected]@](C)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O

References

General References
Not Available
PubChem Compound
444773
PubChem Substance
46508912
ChemSpider
392600
ChEBI
44770
ZINC
ZINC000002046812
PDBe Ligand
PDA
PDB Entries
1c9c / 1elu / 1l6f / 1wc7 / 2q3d / 4a00 / 5g2q / 5wt6 / 5xt6 / 5zsk
show 2 more

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 Solubility1.48 mg/mLALOGPS
logP-1.7ALOGPS
logP-4.2ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.03ChemAxon
pKa (Strongest Basic)9.86ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.21 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity71.99 m3·mol-1ChemAxon
Polarizability28.86 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

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

Targets

Kind
Protein
Organism
Synechocystis sp. (strain PCC 6714)
Pharmacological action
Unknown
General Function
Lyase activity
Specific Function
Not Available
Gene Name
c-des
Uniprot ID
Q9ZHG9
Uniprot Name
L-cysteine/cystine lyase C-DES
Molecular Weight
43153.73 Da
Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the interconversion of L-alanine and D-alanine. Also weakly active on serine.
Gene Name
alr
Uniprot ID
P10724
Uniprot Name
Alanine racemase
Molecular Weight
43592.715 Da
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 June 12, 2020 10:52

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