N-(5'-Phosphopyridoxyl)-D-Alanine
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Identification
- Generic Name
- N-(5'-Phosphopyridoxyl)-D-Alanine
- DrugBank Accession Number
- DB01993
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 320.2356
Monoisotopic: 320.07733742 - Chemical Formula
- C11H17N2O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlanine racemase Not Available Geobacillus stearothermophilus - 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
- Alanine and derivatives / D-alpha-amino acids / Aralkylamines / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Heteroaromatic compounds / Amino acids / Dialkylamines / Monocarboxylic acids and derivatives show 6 more
- Substituents
- Alanine or derivatives / Alkyl phosphate / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monohydroxypyridine, D-alpha-amino acid, D-alanine derivative, phosphate monoester (CHEBI:44743)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WACJCHFWJNNBPR-SSDOTTSWSA-N
- InChI
- InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1
- IUPAC Name
- (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propanoic acid
- SMILES
- C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O
References
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 1.48 mg/mL ALOGPS logP -1.7 ALOGPS logP -4.2 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.03 Chemaxon pKa (Strongest Basic) 9.58 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 149.21 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 71.99 m3·mol-1 Chemaxon Polarizability 28.92 Å3 Chemaxon Number of Rings 1 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
Property Value Probability Human Intestinal Absorption - 0.9868 Blood Brain Barrier - 0.7645 Caco-2 permeable - 0.6694 P-glycoprotein substrate Substrate 0.6849 P-glycoprotein inhibitor I Non-inhibitor 0.9108 P-glycoprotein inhibitor II Non-inhibitor 0.968 Renal organic cation transporter Non-inhibitor 0.9081 CYP450 2C9 substrate Non-substrate 0.7294 CYP450 2D6 substrate Non-substrate 0.7888 CYP450 3A4 substrate Non-substrate 0.6235 CYP450 1A2 substrate Non-inhibitor 0.8007 CYP450 2C9 inhibitor Non-inhibitor 0.8457 CYP450 2D6 inhibitor Non-inhibitor 0.8547 CYP450 2C19 inhibitor Non-inhibitor 0.7895 CYP450 3A4 inhibitor Non-inhibitor 0.9097 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.931 Ames test Non AMES toxic 0.6835 Carcinogenicity Non-carcinogens 0.8853 Biodegradation Not ready biodegradable 0.9293 Rat acute toxicity 2.1957 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.872 hERG inhibition (predictor II) Non-inhibitor 0.5691
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002b-9151000000-f01fab7972d9ceff757b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00ea-0194000000-33ada4d7f42985638e0e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00os-9023000000-8ba8199c9eece7fba061 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1981000000-991f4ae62f1f238c7537 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-4bf2b9a14f4e1c8fc62a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-61ba1902bf2e52d41e84 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-7900000000-5ec7ce8dfc818302eebb 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]- 156.43199 predictedDeepCCS 1.0 (2019) [M+H]+ 158.79001 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.05556 predictedDeepCCS 1.0 (2019)
Targets
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1. 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52