Identification

Generic Name
4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate
DrugBank Accession Number
DB02783
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 322.2085
Monoisotopic: 322.056601978
Chemical Formula
C10H15N2O8P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U4-aminobutyrate aminotransferase GabTNot AvailableEscherichia coli (strain K12)
UAspartate aminotransferase, mitochondrialNot AvailableHumans
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
Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Heteroaromatic compounds / N-organohydroxylamines / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Methylpyridine
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
TJZ8V4IIP7
CAS number
Not Available
InChI Key
QYKRUCBLHROXCK-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
IUPAC Name
2-{[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid
SMILES
CC1=NC=C(COP(O)(O)=O)C(CNOCC(O)=O)=C1O

References

General References
Not Available
PubChem Compound
447742
PubChem Substance
46507288
ChemSpider
394753
ZINC
ZINC000002047479
PDBe Ligand
IK2
PDB Entries
1oxo / 1oxp / 1sff / 2ykv / 4aoa / 4wlj / 7mcq / 7qgt

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 Solubility1.91 mg/mLALOGPS
logP-2.1ALOGPS
logP-3.6Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.72Chemaxon
pKa (Strongest Basic)4.77Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area158.44 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity79.46 m3·mol-1Chemaxon
Polarizability27.94 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8259
Blood Brain Barrier-0.8702
Caco-2 permeable-0.6795
P-glycoprotein substrateSubstrate0.6873
P-glycoprotein inhibitor INon-inhibitor0.7298
P-glycoprotein inhibitor IINon-inhibitor0.8641
Renal organic cation transporterNon-inhibitor0.8947
CYP450 2C9 substrateNon-substrate0.7278
CYP450 2D6 substrateNon-substrate0.7998
CYP450 3A4 substrateNon-substrate0.5511
CYP450 1A2 substrateNon-inhibitor0.8068
CYP450 2C9 inhibitorNon-inhibitor0.8103
CYP450 2D6 inhibitorNon-inhibitor0.869
CYP450 2C19 inhibitorNon-inhibitor0.7582
CYP450 3A4 inhibitorNon-inhibitor0.8897
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9209
Ames testNon AMES toxic0.59
CarcinogenicityNon-carcinogens0.8579
BiodegradationNot ready biodegradable0.886
Rat acute toxicity2.3302 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.882
hERG inhibition (predictor II)Non-inhibitor0.5946
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

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the transfer of the amino group from gamma-aminobutyrate (GABA) to alpha-ketoglutarate (KG) to yield succinic semialdehyde (SSA).
Gene Name
gabT
Uniprot ID
P22256
Uniprot Name
4-aminobutyrate aminotransferase GabT
Molecular Weight
45774.205 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Plays a key role in amino acid metabolism. Important for metabolite exchange betwe...
Gene Name
GOT2
Uniprot ID
P00505
Uniprot Name
Aspartate aminotransferase, mitochondrial
Molecular Weight
47517.285 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52