Pyridoxyl-Glutamic Acid-5'-Monophosphate
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Identification
- Generic Name
- Pyridoxyl-Glutamic Acid-5'-Monophosphate
- DrugBank Accession Number
- DB01813
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 379.2797
Monoisotopic: 379.09064176 - Chemical Formula
- C13H20N2O9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHistidinol-phosphate aminotransferase Not Available Escherichia coli (strain K12) UBranched-chain-amino-acid 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 / L-alpha-amino acids / Amino fatty acids / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Hydroxy fatty acids / Aralkylamines / Pyridinium derivatives / Dicarboxylic acids and derivatives show 9 more
- Substituents
- Alkyl phosphate / Alpha-amino acid / Amine / Amino acid / Amino fatty acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid show 24 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-JTQLQIEISA-O
- 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)/p+1/t10-/m0/s1
- IUPAC Name
- 4-({[(1S)-1,3-dicarboxypropyl]amino}methyl)-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium
- SMILES
- [H][C@@](CCC(O)=O)(NCC1=C(COP(O)(O)=O)C=[NH+]C(C)=C1O)C(O)=O
References
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 0.257 mg/mL ALOGPS logP -1.1 ALOGPS logP -4.8 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 0.98 Chemaxon pKa (Strongest Basic) 9.84 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 187.76 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 84.29 m3·mol-1 Chemaxon Polarizability 34.05 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 - 0.9988 Blood Brain Barrier - 0.9393 Caco-2 permeable - 0.6774 P-glycoprotein substrate Substrate 0.7065 P-glycoprotein inhibitor I Non-inhibitor 0.9054 P-glycoprotein inhibitor II Non-inhibitor 0.9536 Renal organic cation transporter Non-inhibitor 0.8691 CYP450 2C9 substrate Non-substrate 0.7134 CYP450 2D6 substrate Non-substrate 0.78 CYP450 3A4 substrate Non-substrate 0.5608 CYP450 1A2 substrate Non-inhibitor 0.7595 CYP450 2C9 inhibitor Non-inhibitor 0.8408 CYP450 2D6 inhibitor Non-inhibitor 0.8729 CYP450 2C19 inhibitor Non-inhibitor 0.7485 CYP450 3A4 inhibitor Non-inhibitor 0.9288 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.954 Ames test Non AMES toxic 0.677 Carcinogenicity Non-carcinogens 0.9205 Biodegradation Ready biodegradable 0.5826 Rat acute toxicity 2.3429 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5298 hERG inhibition (predictor II) Inhibitor 0.5247
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001j-9078000000-ef68c384032fbca363c8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.74774 predictedDeepCCS 1.0 (2019) [M+H]+ 177.11377 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.61731 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHistidinol-phosphate aminotransferase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- hisC
- Uniprot ID
- P06986
- Uniprot Name
- Histidinol-phosphate aminotransferase
- Molecular Weight
- 39359.715 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- L-valine transaminase activity
- Specific Function
- Acts on leucine, isoleucine and valine.
- Gene Name
- ilvE
- Uniprot ID
- P0AB80
- Uniprot Name
- Branched-chain-amino-acid aminotransferase
- Molecular Weight
- 34093.4 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52