1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol
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Identification
- Generic Name
- 1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol
- DrugBank Accession Number
- DB02992
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 355.1734
Monoisotopic: 355.043333479 - Chemical Formula
- C7H19NO11P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-dehydro-3-deoxyphosphooctonate aldolase Not Available Aquifex aeolicus (strain VF5) - 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 monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharide phosphates
- Alternative Parents
- Monoalkyl phosphates / Organic phosphonic acids / Secondary alcohols / Polyols / Dialkylamines / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Amine / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic nitrogen compound / Organic oxide / Organic phosphoric acid derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YAEYOLVKVWEHNB-DBRKOABJSA-N
- InChI
- InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1
- IUPAC Name
- {[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(phosphonomethyl)amino]hexyl]oxy}phosphonic acid
- SMILES
- [H][C@@](O)(CNCP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447811
- PubChem Substance
- 46505317
- ChemSpider
- 394794
- ZINC
- ZINC000024775490
- PDBe Ligand
- H4P
- PDB Entries
- 1pcw
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 14.9 mg/mL ALOGPS logP -2.1 ALOGPS logP -6.1 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) -0.58 Chemaxon pKa (Strongest Basic) 8.63 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 217.24 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 66.29 m3·mol-1 Chemaxon Polarizability 28.78 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 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 - 0.9625 Blood Brain Barrier - 0.5544 Caco-2 permeable - 0.6737 P-glycoprotein substrate Non-substrate 0.6046 P-glycoprotein inhibitor I Non-inhibitor 0.6849 P-glycoprotein inhibitor II Non-inhibitor 0.763 Renal organic cation transporter Non-inhibitor 0.9386 CYP450 2C9 substrate Non-substrate 0.8553 CYP450 2D6 substrate Non-substrate 0.8126 CYP450 3A4 substrate Non-substrate 0.6879 CYP450 1A2 substrate Non-inhibitor 0.8845 CYP450 2C9 inhibitor Non-inhibitor 0.8568 CYP450 2D6 inhibitor Non-inhibitor 0.9084 CYP450 2C19 inhibitor Non-inhibitor 0.853 CYP450 3A4 inhibitor Non-inhibitor 0.8588 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9709 Ames test Non AMES toxic 0.7706 Carcinogenicity Non-carcinogens 0.769 Biodegradation Ready biodegradable 0.6481 Rat acute toxicity 2.2226 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6882 hERG inhibition (predictor II) Non-inhibitor 0.8212
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0072-5922000000-cb48b1dea4011e77077c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1009000000-7e4d9cda217f88540d10 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2392000000-4eb48328d6598cd7d76e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9000000000-5d967885c402a2995579 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0596-1962000000-8d5dad42c2d5362dca33 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-767fc30363df3b107e08 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000x-9300000000-911bf807fcc06bc1c2cb 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]- 161.15607 predictedDeepCCS 1.0 (2019) [M+H]+ 163.55165 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.9454 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Aquifex aeolicus (strain VF5)
- Pharmacological action
- Unknown
- General Function
- 3-deoxy-8-phosphooctulonate synthase activity
- Specific Function
- Not Available
- Gene Name
- kdsA
- Uniprot ID
- O66496
- Uniprot Name
- 2-dehydro-3-deoxyphosphooctonate aldolase
- Molecular Weight
- 29734.17 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52