Identification
- Generic Name
- 2-Bromoacetyl Group
- DrugBank Accession Number
- DB02198
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Bromoacetyl Group (DB02198)
- Weight
- Average: 138.948
Monoisotopic: 137.931641987 - Chemical Formula
- C2H3BrO2
- Synonyms
- Not Available
- External IDs
- NSC-141
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 UProstaglandin G/H synthase 1 Not Available Humans - 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 alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Alpha-halocarboxylic acids and derivatives
- Direct Parent
- Alpha-halocarboxylic acids
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Organobromides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl bromides
- Substituents
- Aliphatic acyclic compound / Alkyl bromide / Alkyl halide / Alpha-halocarboxylic acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Halogenated fatty acids (LMFA01090074)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2B3HS32431
- CAS number
- 79-08-3
- InChI Key
- KDPAWGWELVVRCH-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
- IUPAC Name
- 2-bromoacetic acid
- SMILES
- OC(=O)CBr
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6227
- PubChem Substance
- 46504474
- ChemSpider
- 10301338
- BindingDB
- 50119693
- ChEMBL
- CHEMBL60851
- ZINC
- ZINC000003860231
- PDBe Ligand
- BXA
- PDB Entries
- 3nn7 / 3r3x / 4qh1 / 6adc
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 50 °C PhysProp boiling point (°C) 208 °C PhysProp water solubility 1.75E+006 mg/L (at 25 °C) BOWDEN,DJ ET AL. (1998A) logP 0.41 HANSCH,C ET AL. (1995) pKa 2.89 (at 20 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 107.0 mg/mL ALOGPS logP 0.53 ALOGPS logP 0.5 ChemAxon logS -0.11 ALOGPS pKa (Strongest Acidic) 2.64 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 37.3 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 20.38 m3·mol-1 ChemAxon Polarizability 8.39 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9872 Blood Brain Barrier + 0.9628 Caco-2 permeable + 0.5987 P-glycoprotein substrate Non-substrate 0.8795 P-glycoprotein inhibitor I Non-inhibitor 0.9798 P-glycoprotein inhibitor II Non-inhibitor 0.987 Renal organic cation transporter Non-inhibitor 0.9322 CYP450 2C9 substrate Non-substrate 0.8237 CYP450 2D6 substrate Non-substrate 0.9051 CYP450 3A4 substrate Non-substrate 0.7764 CYP450 1A2 substrate Non-inhibitor 0.828 CYP450 2C9 inhibitor Non-inhibitor 0.9599 CYP450 2D6 inhibitor Non-inhibitor 0.9499 CYP450 2C19 inhibitor Non-inhibitor 0.9632 CYP450 3A4 inhibitor Non-inhibitor 0.9484 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9898 Ames test AMES toxic 0.9108 Carcinogenicity Carcinogens 0.6274 Biodegradation Ready biodegradable 0.6912 Rat acute toxicity 3.4124 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9789 hERG inhibition (predictor II) Non-inhibitor 0.9768
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Mass Spectrum (Electron Ionization) MS splash10-0007-9100000000-2f67f020965bfe36eaff 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 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Prostaglandin-endoperoxide synthase activity
- Specific Function
- Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
- Gene Name
- PTGS1
- Uniprot ID
- P23219
- Uniprot Name
- Prostaglandin G/H synthase 1
- Molecular Weight
- 68685.82 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 June 12, 2020 16:52