NAV

2-[(Dioxidophosphoranyl)oxy]benzoate

Identification

Generic Name
2-[(Dioxidophosphoranyl)oxy]benzoate
DrugBank Accession Number
DB04340
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 200.0854
Monoisotopic: 199.987459782
Chemical Formula
C7H5O5P
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
UD-alanyl-D-alanine carboxypeptidaseNot AvailableStreptomyces sp. (strain R61)
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 organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acids
Alternative Parents
Phenoxy compounds / Benzoyl derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic anion / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BTPFLIXGJHTRNG-UHFFFAOYSA-L
InChI
InChI=1S/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)/p-2
IUPAC Name
2-[(oxidophosphonoyl)oxy]benzoate
SMILES
[O-]C(=O)C1=CC=CC=C1OP([O-])=O

References

General References
Not Available
PubChem Compound
6398365
PubChem Substance
46508745
ChemSpider
21542320
PDBe Ligand
2PB
PDB Entries
1sde

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
Water Solubility13.7 mg/mLALOGPS
logP0.34ALOGPS
logP0.48Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.02Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area89.49 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity53.8 m3·mol-1Chemaxon
Polarizability15.78 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.536
Blood Brain Barrier+0.9823
Caco-2 permeable-0.6092
P-glycoprotein substrateNon-substrate0.8495
P-glycoprotein inhibitor INon-inhibitor0.8692
P-glycoprotein inhibitor IINon-inhibitor0.9918
Renal organic cation transporterNon-inhibitor0.9241
CYP450 2C9 substrateNon-substrate0.829
CYP450 2D6 substrateNon-substrate0.8458
CYP450 3A4 substrateNon-substrate0.6545
CYP450 1A2 substrateNon-inhibitor0.6819
CYP450 2C9 inhibitorNon-inhibitor0.8019
CYP450 2D6 inhibitorNon-inhibitor0.9237
CYP450 2C19 inhibitorNon-inhibitor0.7759
CYP450 3A4 inhibitorNon-inhibitor0.9547
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9359
Ames testNon AMES toxic0.8003
CarcinogenicityNon-carcinogens0.7406
BiodegradationReady biodegradable0.9776
Rat acute toxicity2.2137 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6075
hERG inhibition (predictor II)Non-inhibitor0.9566
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-126.91613
predicted
DeepCCS 1.0 (2019)
[M+H]+129.91608
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.99239
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. D-alanyl-D-alanine carboxypeptidase
Kind
Protein
Organism
Streptomyces sp. (strain R61)
Pharmacological action
Unknown
General Function
Serine-type d-ala-d-ala carboxypeptidase activity
Specific Function
Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e....
Gene Name
Not Available
Uniprot ID
P15555
Uniprot Name
D-alanyl-D-alanine carboxypeptidase
Molecular Weight
42916.725 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