4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U4-aminobutyrate aminotransferase GabT Not Available Escherichia coli (strain K12) UAspartate aminotransferase, mitochondrial Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 1.91 mg/mL ALOGPS logP -2.1 ALOGPS logP -3.6 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.72 Chemaxon pKa (Strongest Basic) 4.77 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 158.44 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 79.46 m3·mol-1 Chemaxon Polarizability 27.94 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8259 Blood Brain Barrier - 0.8702 Caco-2 permeable - 0.6795 P-glycoprotein substrate Substrate 0.6873 P-glycoprotein inhibitor I Non-inhibitor 0.7298 P-glycoprotein inhibitor II Non-inhibitor 0.8641 Renal organic cation transporter Non-inhibitor 0.8947 CYP450 2C9 substrate Non-substrate 0.7278 CYP450 2D6 substrate Non-substrate 0.7998 CYP450 3A4 substrate Non-substrate 0.5511 CYP450 1A2 substrate Non-inhibitor 0.8068 CYP450 2C9 inhibitor Non-inhibitor 0.8103 CYP450 2D6 inhibitor Non-inhibitor 0.869 CYP450 2C19 inhibitor Non-inhibitor 0.7582 CYP450 3A4 inhibitor Non-inhibitor 0.8897 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9209 Ames test Non AMES toxic 0.59 Carcinogenicity Non-carcinogens 0.8579 Biodegradation Not ready biodegradable 0.886 Rat acute toxicity 2.3302 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.882 hERG inhibition (predictor II) Non-inhibitor 0.5946
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. Details4-aminobutyrate aminotransferase GabT
- 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
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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