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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHistidinol-phosphate aminotransferaseNot AvailableEscherichia coli (strain K12)
UBranched-chain-amino-acid 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
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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 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

General References
Not Available
PubChem Compound
5289193
PubChem Substance
46507219
ChemSpider
4451207
PDBe Ligand
PPE
PDB Entries
1akc / 1gey / 1wkh / 2ej2

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 Solubility0.257 mg/mLALOGPS
logP-1.1ALOGPS
logP-4.8ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)0.98ChemAxon
pKa (Strongest Basic)9.84ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area187.76 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity84.29 m3·mol-1ChemAxon
Polarizability34.05 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9988
Blood Brain Barrier-0.9393
Caco-2 permeable-0.6774
P-glycoprotein substrateSubstrate0.7065
P-glycoprotein inhibitor INon-inhibitor0.9054
P-glycoprotein inhibitor IINon-inhibitor0.9536
Renal organic cation transporterNon-inhibitor0.8691
CYP450 2C9 substrateNon-substrate0.7134
CYP450 2D6 substrateNon-substrate0.78
CYP450 3A4 substrateNon-substrate0.5608
CYP450 1A2 substrateNon-inhibitor0.7595
CYP450 2C9 inhibitorNon-inhibitor0.8408
CYP450 2D6 inhibitorNon-inhibitor0.8729
CYP450 2C19 inhibitorNon-inhibitor0.7485
CYP450 3A4 inhibitorNon-inhibitor0.9288
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.954
Ames testNon AMES toxic0.677
CarcinogenicityNon-carcinogens0.9205
BiodegradationReady biodegradable0.5826
Rat acute toxicity2.3429 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5298
hERG inhibition (predictor II)Inhibitor0.5247
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
Not Available
Gene Name
hisC
Uniprot ID
P06986
Uniprot Name
Histidinol-phosphate aminotransferase
Molecular Weight
39359.715 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
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
  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]

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