Pyridoxamine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Pyridoxamine
Accession Number
DB11673
Type
Small Molecule
Groups
Investigational
Description

Pyridoxamine has been used in trials studying the treatment of Kidney Stones.

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Pyridoxamine hydrochloride58WN04G9K95103-96-8PFIPZKASKUWLHH-UHFFFAOYSA-N
Pyridoxamine phosphateQWW7V2981484878-64-8XYFGQXNREWPENX-UHFFFAOYSA-N
Categories
UNII
6466NM3W93
CAS number
85-87-0
Weight
Average: 168.1931
Monoisotopic: 168.089877638
Chemical Formula
C8H12N2O2
InChI Key
NHZMQXZHNVQTQA-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
IUPAC Name
4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILES
CC1=C(O)C(CN)=C(CO)C=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Human Metabolome Database
HMDB0001431
KEGG Compound
C00534
PubChem Compound
1052
PubChem Substance
347828041
ChemSpider
1023
ChEBI
16410
ChEMBL
CHEMBL593019
HET
PXM
Wikipedia
Pyridoxamine
PDB Entries
1rft / 2z9v / 4ha6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2WithdrawnTreatmentRenal Stones1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility29.0 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.6ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)7.82ChemAxon
pKa (Strongest Basic)9.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.37 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.76 m3·mol-1ChemAxon
Polarizability17.53 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-001j-0590000000-a4bf9fe291241c903e3d
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)GC-MSsplash10-00di-9350000000-3b1415672e7ab22d5e64
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-001i-1490000000-7214a8743cbe260268ce
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-001j-0590000000-a4bf9fe291241c903e3d
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-9350000000-3b1415672e7ab22d5e64
GC-MS Spectrum - GC-MSGC-MSsplash10-001i-1490000000-7214a8743cbe260268ce
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-014i-0900000000-4ca97fcd886d80336a5c
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-001i-1900000000-499c48bce709456248bc
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0059-9200000000-aee74b4498be7c8cea6f
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-014i-0900000000-f1da14360063a04c11b4
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-014r-0900000000-f5aea0fa928eb266a79d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-00di-0900000000-bebad702dbdba57d61fa
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-05fr-0900000000-7322846ca1b4d95b5b16
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-0ab9-2900000000-da43b1a049d349d91831
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-014i-0900000000-6b5f1d606df91ae52eb4
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-0gb9-0900000000-d5a16a4cdc19453ae9c7
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-01b9-0900000000-3a1f853ce36bb047e05f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-0900000000-a1db882596b08c2987a7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0900000000-b0f20e8503b963c8a31f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-3900000000-b41efa32a572817ef0c9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-cd842fcc776d552a0f07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-ae76358c88e1a1cf17dc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-9600000000-eeec53c65ada2bc944b0
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-f1da14360063a04c11b4
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014r-0900000000-f5aea0fa928eb266a79d
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-0900000000-c7a2dec0f7555dcc5ef7
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-05fr-0900000000-fe3f1f78fad714162a1c
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0ab9-2900000000-da43b1a049d349d91831
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-01b9-0900000000-f0cc74a9651686c1610c
MS/MS Spectrum - , negativeLC-MS/MSsplash10-014i-0900000000-9303a95b8f51c5ce6c22
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-0900000000-6b5f1d606df91ae52eb4
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0gb9-0900000000-d5a16a4cdc19453ae9c7
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0udi-0900000000-e7c1a5c0a15d2286fd9e
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

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
Methylpyridines / Hydroxypyridines / Aralkylamines / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Pyridoxamine 5'-phosphate / Aralkylamine / Hydroxypyridine / Methylpyridine / Heteroaromatic compound / Azacycle / Amine / Hydrocarbon derivative / Alcohol / Aromatic alcohol
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monohydroxypyridine, aminoalkylpyridine, vitamin B6, hydroxymethylpyridine (CHEBI:16410) / Water-soluble vitamins (C00534)

Drug created on October 20, 2016 14:38 / Updated on November 02, 2018 09:01