(5-Hydroxy-6-methyl-4-{[(E)-(3-oxo-1,2-oxazolidin-4-ylidene)amino]methyl}-3-pyridinyl)methyl dihydrogen phosphate
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Identification
- Generic Name
- (5-Hydroxy-6-methyl-4-{[(E)-(3-oxo-1,2-oxazolidin-4-ylidene)amino]methyl}-3-pyridinyl)methyl dihydrogen phosphate
- DrugBank Accession Number
- DB03787
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 331.2185
Monoisotopic: 331.056936329 - Chemical Formula
- C11H14N3O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2,2-dialkylglycine decarboxylase Not Available Pseudomonas cepacia - 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 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
- Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Secondary ketimines / Isoxazolines / Heteroaromatic compounds / Azomethines / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Azacyclic compounds show 4 more
- Substituents
- Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Azomethine / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Imine / Isoxazoline / Ketimine show 15 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
- KFCQHWOGBVCKHR-UKTHLTGXSA-N
- InChI
- InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+
- IUPAC Name
- {[5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methoxy}phosphonic acid
- SMILES
- CC1=NC=C(COP(O)(O)=O)C(C\N=C2/CONC2=O)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704257
- PubChem Substance
- 46504796
- ChemSpider
- 26327144
- ZINC
- ZINC000103548283
- PDBe Ligand
- LCS
- PDB Entries
- 1d7u / 4d9e / 4oma / 6qp1 / 8ahu / 8aie
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 4.7 mg/mL ALOGPS logP -0.94 ALOGPS logP -3.4 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.76 Chemaxon pKa (Strongest Basic) 5.68 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 150.57 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 73.17 m3·mol-1 Chemaxon Polarizability 28.81 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0019000000-478fb07eb011cdcb9dba Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0972000000-5e5bf1cdb8cd7922bb19 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9020000000-04ea92a5a096f6da038d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-bd019c3889e1c400271d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-0900000000-224be7360a81901c7d74 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-da0ced9470be4cc88251 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]- 162.77676 predictedDeepCCS 1.0 (2019) [M+H]+ 165.13477 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.22792 predictedDeepCCS 1.0 (2019)
Targets
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1. Details2,2-dialkylglycine decarboxylase
- Kind
- Protein
- Organism
- Pseudomonas cepacia
- Pharmacological action
- Unknown
- General Function
- Transaminase activity
- Specific Function
- The dialkylglycine decarboxylase is of interest because it normally catalyzes both decarboxylation and amino transfer. It may be more properly described as a decarboxylating aminotransferase rather...
- Gene Name
- dgdA
- Uniprot ID
- P16932
- Uniprot Name
- 2,2-dialkylglycine decarboxylase
- Molecular Weight
- 46443.91 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52