N'-Pyridoxyl-Lysine-5'-Monophosphate

Identification

Name
N'-Pyridoxyl-Lysine-5'-Monophosphate
Accession Number
DB04083  (EXPT02040)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
QM00M3504A
CAS number
Not Available
Weight
Average: 375.3141
Monoisotopic: 375.119536585
Chemical Formula
C14H22N3O7P
InChI Key
YQSOQJORMNSDJL-QFULYMJESA-N
InChI
InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1
IUPAC Name
(2S)-2-amino-6-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]hexanoic acid
SMILES
[H]\C(=N/CCCC[[email protected]]([H])(N)C(O)=O)C1=C(COP(O)(O)=O)C=NC(C)=C1O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UKynurenine--oxoglutarate transaminase 1Not AvailableHuman
UOrnithine decarboxylaseNot AvailableHuman
UAdenosylmethionine-8-amino-7-oxononanoate aminotransferaseNot AvailableEscherichia coli (strain K12)
UGlycogen phosphorylase, muscle formNot AvailableHuman
USerine--pyruvate aminotransferaseNot AvailableHuman
UAspartate aminotransferaseNot AvailableEscherichia coli (strain K12)
UAspartate aminotransferaseNot AvailableThermus thermophilus
UL-allo-threonine aldolaseNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
UMethionine gamma-lyaseNot AvailablePseudomonas putida
UCystathionine gamma-synthaseNot AvailableEscherichia coli (strain K12)
UTyrosine aminotransferaseNot AvailableTrypanosoma cruzi
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10062732
PubChem Substance
46505083
ChemSpider
20162199
ChEBI
134066
HET
IT1
PDB Entries
1a8i / 1ajr / 1ajs / 1ax4 / 1bjn / 1bjo / 1bjw / 1bqa / 1bqd / 1bw0
show 374 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.451 mg/mLALOGPS
logP-1.4ALOGPS
logP-5.7ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)1.38ChemAxon
pKa (Strongest Basic)9.95ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area175.56 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity89.59 m3·mol-1ChemAxon
Polarizability36.26 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9617
Blood Brain Barrier-0.9311
Caco-2 permeable-0.6792
P-glycoprotein substrateSubstrate0.7811
P-glycoprotein inhibitor INon-inhibitor0.9045
P-glycoprotein inhibitor IINon-inhibitor0.9673
Renal organic cation transporterNon-inhibitor0.8582
CYP450 2C9 substrateNon-substrate0.7628
CYP450 2D6 substrateNon-substrate0.7743
CYP450 3A4 substrateNon-substrate0.5978
CYP450 1A2 substrateNon-inhibitor0.7533
CYP450 2C9 inhibitorNon-inhibitor0.8473
CYP450 2D6 inhibitorNon-inhibitor0.8694
CYP450 2C19 inhibitorNon-inhibitor0.7747
CYP450 3A4 inhibitorNon-inhibitor0.9126
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9779
Ames testNon AMES toxic0.6515
CarcinogenicityNon-carcinogens0.9163
BiodegradationNot ready biodegradable0.6454
Rat acute toxicity2.2829 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5561
hERG inhibition (predictor II)Inhibitor0.5198
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 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

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transaminase activity
Specific Function
Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Metabolizes the cysteine conjugates of certain halogenated alkenes and alkanes to ...
Gene Name
CCBL1
Uniprot ID
Q16773
Uniprot Name
Kynurenine--oxoglutarate transaminase 1
Molecular Weight
47874.765 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. [PubMed:17139284]
  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. [PubMed:17016423]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Key enzyme of polyamine biosynthesis that converts ornithine into putrescine, which is the precursor for the polyamines, spermidine and spermine.
Gene Name
ODC1
Uniprot ID
P11926
Uniprot Name
Ornithine decarboxylase
Molecular Weight
51147.73 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. [PubMed:17139284]
  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. [PubMed:17016423]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the transfer of the alpha-amino group from S-adenosyl-L-methionine (SAM) to 7-keto-8-aminopelargonic acid (KAPA) to form 7,8-diaminopelargonic acid (DAPA). It is the only animotransferase...
Gene Name
bioA
Uniprot ID
P12995
Uniprot Name
Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
Molecular Weight
47335.21 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. [PubMed:17139284]
  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. [PubMed:17016423]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
Gene Name
PYGM
Uniprot ID
P11217
Uniprot Name
Glycogen phosphorylase, muscle form
Molecular Weight
97091.265 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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transaminase activity
Specific Function
Not Available
Gene Name
AGXT
Uniprot ID
P21549
Uniprot Name
Serine--pyruvate aminotransferase
Molecular Weight
43009.535 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. [PubMed:17139284]
  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. [PubMed:17016423]
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
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. [PubMed:17139284]
  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. [PubMed:17016423]
Kind
Protein
Organism
Thermus thermophilus
Pharmacological action
Unknown
General Function
Not Available
Specific Function
L-aspartate
Gene Name
Not Available
Uniprot ID
P83786
Uniprot Name
Aspartate aminotransferase
Molecular Weight
Not Available
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
Threonine aldolase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q9X266
Uniprot Name
L-allo-threonine aldolase
Molecular Weight
37573.79 Da
Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Not Available
Gene Name
mdeA
Uniprot ID
P13254
Uniprot Name
Methionine gamma-lyase
Molecular Weight
42626.335 Da
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the formation of L-cystathionine from O-succinyl-L-homoserine (OSHS) and L-cysteine, via a gamma-replacement reaction. In the absence of thiol, catalyzes gamma-elimination to form 2-oxobu...
Gene Name
metB
Uniprot ID
P00935
Uniprot Name
Cystathionine gamma-synthase
Molecular Weight
41549.995 Da
Kind
Protein
Organism
Trypanosoma cruzi
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Transaminase involved in tyrosine breakdown. Converts tyrosine to p-hydroxyphenylpyruvate (By similarity).
Gene Name
Not Available
Uniprot ID
P33447
Uniprot Name
Tyrosine aminotransferase
Molecular Weight
46166.605 Da

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:23