(Diphosphono)Aminophosphonic Acid
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Identification
- Generic Name
- (Diphosphono)Aminophosphonic Acid
- DrugBank Accession Number
- DB03075
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 256.9702
Monoisotopic: 256.925540331 - Chemical Formula
- H6NO9P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism US-adenosylmethionine synthase Not Available Shigella flexneri - 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 inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
- Kingdom
- Inorganic compounds
- Super Class
- Homogeneous non-metal compounds
- Class
- Non-metal oxoanionic compounds
- Sub Class
- Non-metal phosphates
- Direct Parent
- Non-metal phosphates
- Alternative Parents
- Inorganic oxides
- Substituents
- Inorganic oxide / Non-metal phosphate
- Molecular Framework
- Not Available
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PELPUMGXMYVGSQ-UHFFFAOYSA-N
- InChI
- InChI=1S/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)
- IUPAC Name
- {[hydroxy(phosphonoamino)phosphoryl]oxy}phosphonic acid
- SMILES
- OP(O)(=O)N[P@](O)(=O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1p7l / 1rg9 / 4ndn / 5a19 / 5a1g / 5a1i / 6fbn / 6fbo / 6fbp / 6fcb … show 8 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 logP -2.6 Chemaxon pKa (Strongest Acidic) 0.68 Chemaxon pKa (Strongest Basic) -8.6 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 173.62 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 38.35 m3·mol-1 Chemaxon Polarizability 15.09 Å3 Chemaxon Number of Rings 0 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 - 0.7316 Blood Brain Barrier + 0.9373 Caco-2 permeable - 0.7135 P-glycoprotein substrate Non-substrate 0.8671 P-glycoprotein inhibitor I Non-inhibitor 0.9344 P-glycoprotein inhibitor II Non-inhibitor 0.9483 Renal organic cation transporter Non-inhibitor 0.9648 CYP450 2C9 substrate Non-substrate 0.8333 CYP450 2D6 substrate Non-substrate 0.8332 CYP450 3A4 substrate Non-substrate 0.718 CYP450 1A2 substrate Non-inhibitor 0.88 CYP450 2C9 inhibitor Non-inhibitor 0.9108 CYP450 2D6 inhibitor Non-inhibitor 0.9172 CYP450 2C19 inhibitor Non-inhibitor 0.9018 CYP450 3A4 inhibitor Non-inhibitor 0.9799 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.988 Ames test Non AMES toxic 0.6924 Carcinogenicity Non-carcinogens 0.5735 Biodegradation Ready biodegradable 0.5276 Rat acute toxicity 2.1125 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8995 hERG inhibition (predictor II) Non-inhibitor 0.956
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4j-4910000000-3184c4b7b657c1c3a0ed Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0960000000-d9fd2f5610da63511b09 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-fa715c1a73d065de0642 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-d1fd1163763a9f306dd1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-63abd831b9e2cf4f34a7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-003s-9000000000-efde8e51d045b53f5db3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3900000000-395cf6d930b2ac75b4b3 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]- 150.7146509 predictedDarkChem Lite v0.1.0 [M-H]- 116.984276 predictedDeepCCS 1.0 (2019) [M+H]+ 151.6943509 predictedDarkChem Lite v0.1.0 [M+H]+ 119.27995 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.4539509 predictedDarkChem Lite v0.1.0 [M+Na]+ 126.78195 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsS-adenosylmethionine synthase
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Methionine adenosyltransferase activity
- Specific Function
- Catalyzes the formation of S-adenosylmethionine from methionine and ATP. The overall synthetic reaction is composed of two sequential steps, AdoMet formation and the subsequent tripolyphosphate hyd...
- Gene Name
- metK
- Uniprot ID
- P0A820
- Uniprot Name
- S-adenosylmethionine synthase
- Molecular Weight
- 41951.285 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52