N-Bromoacetyl-Aminoethyl Phosphate
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Identification
- Generic Name
- N-Bromoacetyl-Aminoethyl Phosphate
- DrugBank Accession Number
- DB02257
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 261.996
Monoisotopic: 260.940171562 - Chemical Formula
- C4H9BrNO5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlucose-6-phosphate isomerase B Not Available Geobacillus stearothermophilus - 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 organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Phosphoethanolamines
- Alternative Parents
- Monoalkyl phosphates / Acetamides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Acetamide / Aliphatic acyclic compound / Alkyl phosphate / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DPNUMPJWOVYEOX-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)
- IUPAC Name
- [2-(N-bromoacetamido)ethoxy]phosphonic acid
- SMILES
- CC(=O)N(Br)CCOP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4354
- PubChem Substance
- 46507274
- ChemSpider
- 4201
- ZINC
- ZINC000003874382
- PDBe Ligand
- BE1
- PDB Entries
- 1c7q
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 16.7 mg/mL ALOGPS logP -0.68 ALOGPS logP -0.71 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.49 Chemaxon pKa (Strongest Basic) -4.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.07 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 44.46 m3·mol-1 Chemaxon Polarizability 18.25 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7911 Blood Brain Barrier + 0.9453 Caco-2 permeable - 0.6242 P-glycoprotein substrate Non-substrate 0.6531 P-glycoprotein inhibitor I Non-inhibitor 0.8102 P-glycoprotein inhibitor II Non-inhibitor 0.8993 Renal organic cation transporter Non-inhibitor 0.8756 CYP450 2C9 substrate Non-substrate 0.6579 CYP450 2D6 substrate Non-substrate 0.8026 CYP450 3A4 substrate Non-substrate 0.5236 CYP450 1A2 substrate Non-inhibitor 0.7484 CYP450 2C9 inhibitor Non-inhibitor 0.7838 CYP450 2D6 inhibitor Non-inhibitor 0.9005 CYP450 2C19 inhibitor Non-inhibitor 0.7079 CYP450 3A4 inhibitor Non-inhibitor 0.8567 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9159 Ames test AMES toxic 0.5144 Carcinogenicity Non-carcinogens 0.747 Biodegradation Not ready biodegradable 0.7069 Rat acute toxicity 2.4220 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9796 hERG inhibition (predictor II) Non-inhibitor 0.7969
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-9300000000-1492e774d9091ae83f08 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0920000000-305d033ccad25f895a7b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00or-9060000000-48a3c9e1ba985c38b1c7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-c47fda1609169ecd31ba Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9700000000-87d382c8baccc73aad10 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-2c0e23e32e082d7e1719 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9500000000-618a112cc54ffadbeeeb 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]- 127.39361 predictedDeepCCS 1.0 (2019) [M+H]+ 131.2212 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.34317 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlucose-6-phosphate isomerase B
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Glucose-6-phosphate isomerase activity
- Specific Function
- Not Available
- Gene Name
- pgiB
- Uniprot ID
- P13376
- Uniprot Name
- Glucose-6-phosphate isomerase B
- Molecular Weight
- 50140.56 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52