Identification
- Generic Name
- (2Z)-3-{[Oxido(oxo)phosphoranyl]oxy}-2-phenylacrylate
- DrugBank Accession Number
- DB02514
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2Z)-3-{[Oxido(oxo)phosphoranyl]oxy}-2-phenylacrylate (DB02514)
- Weight
- Average: 225.1147
Monoisotopic: 224.995284814 - Chemical Formula
- C9H6O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UD-alanyl-D-alanine carboxypeptidase Not Available Streptomyces 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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 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
- Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / 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
- 2007-07-0
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1scw
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 0.21 mg/mL ALOGPS logP 0.76 ALOGPS logP 1.78 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 2.51 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 83.5 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 63.07 m3·mol-1 Chemaxon Polarizability 18.43 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.786 Blood Brain Barrier + 0.9474 Caco-2 permeable - 0.5435 P-glycoprotein substrate Non-substrate 0.7784 P-glycoprotein inhibitor I Non-inhibitor 0.8802 P-glycoprotein inhibitor II Non-inhibitor 0.9768 Renal organic cation transporter Non-inhibitor 0.9213 CYP450 2C9 substrate Non-substrate 0.8726 CYP450 2D6 substrate Non-substrate 0.8715 CYP450 3A4 substrate Non-substrate 0.6802 CYP450 1A2 substrate Non-inhibitor 0.6543 CYP450 2C9 inhibitor Non-inhibitor 0.8156 CYP450 2D6 inhibitor Non-inhibitor 0.902 CYP450 2C19 inhibitor Non-inhibitor 0.7637 CYP450 3A4 inhibitor Non-inhibitor 0.9193 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8285 Ames test Non AMES toxic 0.7772 Carcinogenicity Non-carcinogens 0.5728 Biodegradation Ready biodegradable 0.9833 Rat acute toxicity 2.6568 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6862 hERG inhibition (predictor II) Non-inhibitor 0.9773
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17