NAV

(Diphosphono)Aminophosphonic Acid

Identification

Generic Name
(Diphosphono)Aminophosphonic Acid
DrugBank Accession Number
DB03075
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 256.9702
Monoisotopic: 256.925540331
Chemical Formula
H6NO9P3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
US-adenosylmethionine synthaseNot AvailableShigella 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
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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
PubChem Compound
447781
PubChem Substance
46505469
ChemSpider
394777
PDBe Ligand
PPK
PDB Entries
1p7l / 1rg9 / 4ndn / 5a19 / 5a1g / 5a1i / 6fbn / 6fbo / 6fbp / 6fcb …
show 8 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
logP-2.6Chemaxon
pKa (Strongest Acidic)0.68Chemaxon
pKa (Strongest Basic)-8.6Chemaxon
Physiological Charge-5Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area173.62 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity38.35 m3·mol-1Chemaxon
Polarizability15.09 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7316
Blood Brain Barrier+0.9373
Caco-2 permeable-0.7135
P-glycoprotein substrateNon-substrate0.8671
P-glycoprotein inhibitor INon-inhibitor0.9344
P-glycoprotein inhibitor IINon-inhibitor0.9483
Renal organic cation transporterNon-inhibitor0.9648
CYP450 2C9 substrateNon-substrate0.8333
CYP450 2D6 substrateNon-substrate0.8332
CYP450 3A4 substrateNon-substrate0.718
CYP450 1A2 substrateNon-inhibitor0.88
CYP450 2C9 inhibitorNon-inhibitor0.9108
CYP450 2D6 inhibitorNon-inhibitor0.9172
CYP450 2C19 inhibitorNon-inhibitor0.9018
CYP450 3A4 inhibitorNon-inhibitor0.9799
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.988
Ames testNon AMES toxic0.6924
CarcinogenicityNon-carcinogens0.5735
BiodegradationReady biodegradable0.5276
Rat acute toxicity2.1125 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8995
hERG inhibition (predictor II)Non-inhibitor0.956
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4j-4910000000-3184c4b7b657c1c3a0ed
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0960000000-d9fd2f5610da63511b09
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-fa715c1a73d065de0642
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-d1fd1163763a9f306dd1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-63abd831b9e2cf4f34a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003s-9000000000-efde8e51d045b53f5db3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-395cf6d930b2ac75b4b3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.7146509
predicted
DarkChem Lite v0.1.0
[M-H]-116.984276
predicted
DeepCCS 1.0 (2019)
[M+H]+151.6943509
predicted
DarkChem Lite v0.1.0
[M+H]+119.27995
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.4539509
predicted
DarkChem Lite v0.1.0
[M+Na]+126.78195
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. S-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52