(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE
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Identification
- Generic Name
- (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE
- DrugBank Accession Number
- DB08314
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 267.079
Monoisotopic: 265.969090125 - Chemical Formula
- C10H7BrN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBiotin carboxylase Not Available Escherichia coli (strain K12) - 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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl-phenylketones
- Alternative Parents
- Benzoyl derivatives / Bromobenzenes / 2,5-disubstituted oxazoles / Aryl bromides / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organobromides show 2 more
- Substituents
- 2,5-disubstituted 1,3-oxazole / Amine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Aryl-phenylketone / Azacycle / Azole / Benzenoid / Benzoyl show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YDCMMVTWXORJGO-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)
- IUPAC Name
- 5-(3-bromobenzoyl)-1,3-oxazol-2-amine
- SMILES
- NC1=NC=C(O1)C(=O)C1=CC(Br)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25271554
- PubChem Substance
- 99444785
- ChemSpider
- 25057748
- BindingDB
- 32639
- ChEMBL
- CHEMBL1234904
- ZINC
- ZINC000053683069
- PDBe Ligand
- OA1
- PDB Entries
- 2w6m
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 0.303 mg/mL ALOGPS logP 2.05 ALOGPS logP 1.92 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 13.58 Chemaxon pKa (Strongest Basic) 1.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.12 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 59.02 m3·mol-1 Chemaxon Polarizability 22.1 Å3 Chemaxon Number of Rings 2 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 + 0.9963 Blood Brain Barrier + 0.9883 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.9009 P-glycoprotein inhibitor I Non-inhibitor 0.9129 P-glycoprotein inhibitor II Non-inhibitor 0.845 Renal organic cation transporter Non-inhibitor 0.902 CYP450 2C9 substrate Non-substrate 0.8664 CYP450 2D6 substrate Non-substrate 0.8725 CYP450 3A4 substrate Non-substrate 0.728 CYP450 1A2 substrate Inhibitor 0.914 CYP450 2C9 inhibitor Non-inhibitor 0.5923 CYP450 2D6 inhibitor Non-inhibitor 0.8926 CYP450 2C19 inhibitor Non-inhibitor 0.5668 CYP450 3A4 inhibitor Non-inhibitor 0.859 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5114 Ames test Non AMES toxic 0.7072 Carcinogenicity Non-carcinogens 0.8916 Biodegradation Not ready biodegradable 0.9888 Rat acute toxicity 2.4152 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9491 hERG inhibition (predictor II) Non-inhibitor 0.9122
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9820000000-30213dcd8e95a0c07e51 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-00418a8f1f510aeeae5c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-3190000000-afbe69d3ba7270e42e68 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02u0-0290000000-8ef4ed5a41bd4e368db5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9010000000-3cc315957a4e8db4a003 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-3920000000-bc8bcb9639589e1dd719 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-9110000000-4812025589c98ee80582 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]- 147.35997 predictedDeepCCS 1.0 (2019) [M+H]+ 149.75554 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.80992 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBiotin carboxylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
- Gene Name
- accC
- Uniprot ID
- P24182
- Uniprot Name
- Biotin carboxylase
- Molecular Weight
- 49320.32 Da
References
- 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 September 15, 2010 21:30 / Updated at June 12, 2020 16:52