Identification
- Generic Name
- N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE
- DrugBank Accession Number
- DB04762
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE (DB04762)
- Weight
- Average: 378.2717
Monoisotopic: 378.082816728 - Chemical Formula
- C13H19N2O9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAspartate aminotransferase Not Available Escherichia 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
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 glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Glutamic acid and derivatives
- Alternative Parents
- Pyridoxamine 5'-phosphates / D-alpha-amino acids / Amino fatty acids / Aralkylamines / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Hydroxy fatty acids / Dicarboxylic acids and derivatives / Heteroaromatic compounds show 8 more
- Substituents
- Alkyl phosphate / Alpha-amino acid / Amine / Amino acid / Amino fatty acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid 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
- JMRKOGDJNHPMHS-SNVBAGLBSA-N
- InChI
- InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1
- IUPAC Name
- (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanedioic acid
- SMILES
- CC1=NC=C(COP(O)(O)=O)C(CN[C@H](CCC(O)=O)C(O)=O)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369489
- PubChem Substance
- 46506563
- ChemSpider
- 3572033
- ZINC
- ZINC000012501129
- PDBe Ligand
- PDG
- PDB Entries
- 1x2a / 2gmu / 4ce5 / 5k8b
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 0.819 mg/mL ALOGPS logP -2.1 ALOGPS logP -4.8 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 0.98 Chemaxon pKa (Strongest Basic) 9.84 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 186.51 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 82.78 m3·mol-1 Chemaxon Polarizability 33.65 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9861 Blood Brain Barrier - 0.9452 Caco-2 permeable - 0.6911 P-glycoprotein substrate Substrate 0.7125 P-glycoprotein inhibitor I Non-inhibitor 0.8364 P-glycoprotein inhibitor II Non-inhibitor 0.954 Renal organic cation transporter Non-inhibitor 0.8584 CYP450 2C9 substrate Non-substrate 0.7133 CYP450 2D6 substrate Non-substrate 0.7772 CYP450 3A4 substrate Non-substrate 0.5612 CYP450 1A2 substrate Non-inhibitor 0.7613 CYP450 2C9 inhibitor Non-inhibitor 0.8489 CYP450 2D6 inhibitor Non-inhibitor 0.8772 CYP450 2C19 inhibitor Non-inhibitor 0.7545 CYP450 3A4 inhibitor Non-inhibitor 0.8953 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9479 Ames test Non AMES toxic 0.6897 Carcinogenicity Non-carcinogens 0.9191 Biodegradation Not ready biodegradable 0.7365 Rat acute toxicity 2.3040 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5137 hERG inhibition (predictor II) Inhibitor 0.5062
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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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- 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