{3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid
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Identification
- Generic Name
- {3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid
- DrugBank Accession Number
- DB03433
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 386.232
Monoisotopic: 386.064403272 - Chemical Formula
- C11H20N2O9P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThreonine-phosphate decarboxylase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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
- Phosphoethanolamines / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Aralkylamines / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- Alkyl phosphate / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Methylpyridine / Monoalkyl phosphate show 12 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
- JMZWWHLIKAYMPJ-SSDOTTSWSA-N
- InChI
- InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
- IUPAC Name
- {[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxy}phosphonic acid
- SMILES
- C[C@H](CNCC1=C(O)C(C)=NC=C1COP(O)(O)=O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5496700
- PubChem Substance
- 46508946
- ChemSpider
- 4593454
- ZINC
- ZINC000012503605
- PDBe Ligand
- 33P
- PDB Entries
- 1lc8
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 2.62 mg/mL ALOGPS logP -0.58 ALOGPS logP -4.1 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.3 Chemaxon pKa (Strongest Basic) 9.53 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 178.67 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 82.99 m3·mol-1 Chemaxon Polarizability 33.55 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8741 Blood Brain Barrier + 0.6796 Caco-2 permeable - 0.6479 P-glycoprotein substrate Substrate 0.6644 P-glycoprotein inhibitor I Non-inhibitor 0.7332 P-glycoprotein inhibitor II Non-inhibitor 0.9073 Renal organic cation transporter Non-inhibitor 0.8876 CYP450 2C9 substrate Non-substrate 0.7564 CYP450 2D6 substrate Non-substrate 0.7755 CYP450 3A4 substrate Non-substrate 0.5478 CYP450 1A2 substrate Non-inhibitor 0.8328 CYP450 2C9 inhibitor Non-inhibitor 0.846 CYP450 2D6 inhibitor Non-inhibitor 0.8587 CYP450 2C19 inhibitor Non-inhibitor 0.7784 CYP450 3A4 inhibitor Non-inhibitor 0.9155 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9078 Ames test Non AMES toxic 0.6918 Carcinogenicity Non-carcinogens 0.8588 Biodegradation Not ready biodegradable 0.9589 Rat acute toxicity 2.1504 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5491 hERG inhibition (predictor II) Non-inhibitor 0.57
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000b-8292000000-2a3facc3b0d261d7fa0a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0091000000-91a0940c9cff47816343 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9000000000-440ed3b4169acef25f6c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-be097cff3f3d905fdb74 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001s-5694000000-3f1b4ec2658c19853ca5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-b7566e893d88e592686c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-3920000000-2ab2ebdfe42539c82684 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]- 163.81367 predictedDeepCCS 1.0 (2019) [M+H]+ 167.12628 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.60115 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThreonine-phosphate decarboxylase
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Threonine-phosphate decarboxylase activity
- Specific Function
- Decarboxylates L-threonine-O-3-phosphate to yield (R)-1-amino-2-propanol O-2-phosphate, the precursor for the linkage between the nucleotide loop and the corrin ring in cobalamin.
- Gene Name
- cobD
- Uniprot ID
- P97084
- Uniprot Name
- Threonine-phosphate decarboxylase
- Molecular Weight
- 40765.305 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52