(2Z)-3-{[Oxido(oxo)phosphoranyl]oxy}-2-phenylacrylate

Identification

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Name
(2Z)-3-{[Oxido(oxo)phosphoranyl]oxy}-2-phenylacrylate
Accession Number
DB02514  (EXPT00995)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
2007-07-0
Weight
Average: 225.1147
Monoisotopic: 224.995284814
Chemical Formula
C9H6O5P
InChI Key
WSMRUPUEYOBWRC-VURMDHGXSA-M
InChI
InChI=1S/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6-
IUPAC Name
(2Z)-2-phenyl-3-(phosphooxy)prop-2-enoate
SMILES
[O-]C(=O)C(=C/OP(=O)=O)\C1=CC=CC=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16133778
PubChem Substance
46506956
ChemSpider
17290360
HET
CP5
PDB Entries
1scw

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.21 mg/mLALOGPS
logP0.76ALOGPS
logP1.78ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area83.5 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.07 m3·mol-1ChemAxon
Polarizability18.43 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.786
Blood Brain Barrier+0.9474
Caco-2 permeable-0.5435
P-glycoprotein substrateNon-substrate0.7784
P-glycoprotein inhibitor INon-inhibitor0.8802
P-glycoprotein inhibitor IINon-inhibitor0.9768
Renal organic cation transporterNon-inhibitor0.9213
CYP450 2C9 substrateNon-substrate0.8726
CYP450 2D6 substrateNon-substrate0.8715
CYP450 3A4 substrateNon-substrate0.6802
CYP450 1A2 substrateNon-inhibitor0.6543
CYP450 2C9 inhibitorNon-inhibitor0.8156
CYP450 2D6 inhibitorNon-inhibitor0.902
CYP450 2C19 inhibitorNon-inhibitor0.7637
CYP450 3A4 inhibitorNon-inhibitor0.9193
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8285
Ames testNon AMES toxic0.7772
CarcinogenicityNon-carcinogens0.5728
BiodegradationReady biodegradable0.9833
Rat acute toxicity2.6568 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6862
hERG inhibition (predictor II)Non-inhibitor0.9773
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Styrenes
Direct Parent
Styrenes
Alternative Parents
Carboxylic acid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
Substituents
Styrene / Carboxylic acid salt / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:35