D-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-N,O-cycloserylamide
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Identification
- Generic Name
- D-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-N,O-cycloserylamide
- DrugBank Accession Number
- DB02038
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 333.2344
Monoisotopic: 333.072586393 - Chemical Formula
- C11H16N3O7P
- Synonyms
- D-pyridoxyl-N,O-cycloserylamide-5-monophosphate
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 UAlanine racemase Not Available Geobacillus stearothermophilus UUDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UAminodeoxychorismate lyase 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 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
- Alpha amino acids and derivatives / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Aralkylamines / Oxazolidinones / Isoxazolidines / Heteroaromatic compounds / Oxacyclic compounds / Dialkylamines show 5 more
- Substituents
- Alkyl phosphate / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Heteroaromatic compound show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminoalkylpyridine, monoalkyl phosphate, oxazolidines (CHEBI:43639)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NNRZSZJOQKAGTO-SECBINFHSA-N
- InChI
- InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1
- IUPAC Name
- {[5-hydroxy-6-methyl-4-({[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino}methyl)pyridin-3-yl]methoxy}phosphonic acid
- SMILES
- CC1=NC=C(COP(O)(O)=O)C(CN[C@@H]2CONC2=O)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445005
- PubChem Substance
- 46509108
- ChemSpider
- 392768
- ZINC
- ZINC000002043174
- PDBe Ligand
- DCS
- PDB Entries
- 1d7s / 1epv / 1i2l / 1mdz / 1niu / 1vfs / 1vft / 2daa / 2rjh / 3e6e … show 5 more
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 2.21 mg/mL ALOGPS logP -1.4 ALOGPS logP -3.4 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.74 Chemaxon pKa (Strongest Basic) 7.82 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 150.24 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 73.34 m3·mol-1 Chemaxon Polarizability 29.32 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 GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9182000000-b4ae91119f3eb340f991 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0029000000-ce946a4234becef286a6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00aj-9076000000-ea22dde7728f60654eff Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0972000000-19788b228b9ea3cdc59d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-fc7bc3314809a5881d48 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f513284b7d8426dfc21e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-4910000000-70cee6f6a9c9131257b1 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]- 160.20921 predictedDeepCCS 1.0 (2019) [M+H]+ 162.56721 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.92062 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
2. DetailsAlanine racemase
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the interconversion of L-alanine and D-alanine. Also weakly active on serine.
- Gene Name
- alr
- Uniprot ID
- P10724
- Uniprot Name
- Alanine racemase
- Molecular Weight
- 43592.715 Da
References
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Transaminase activity
- Specific Function
- Catalyzes the conversion of UDP-4-keto-arabinose (UDP-Ara4O) to UDP-4-amino-4-deoxy-L-arabinose (UDP-L-Ara4N). The modified arabinose is attached to lipid A and is required for resistance to polymy...
- Gene Name
- arnB
- Uniprot ID
- Q8ZNF3
- Uniprot Name
- UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
- Molecular Weight
- 41164.65 Da
References
4. DetailsAminodeoxychorismate lyase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Involved in the biosynthesis of p-aminobenzoate (PABA), a precursor of tetrahydrofolate. Converts 4-amino-4-deoxychorismate into 4-aminobenzoate (PABA) and pyruvate.
- Gene Name
- pabC
- Uniprot ID
- P28305
- Uniprot Name
- Aminodeoxychorismate lyase
- Molecular Weight
- 29714.78 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52