4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
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Identification
- Generic Name
- 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
- DrugBank Accession Number
- DB08578
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 273.083
Monoisotopic: 271.979654811 - Chemical Formula
- C9H9BrN2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus genotype 1b (isolate BK) - 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 n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- N-arylamides
- Direct Parent
- N-arylamides
- Alternative Parents
- Pyridines and derivatives / Imidolactams / Fatty amides / Aryl bromides / Heteroaromatic compounds / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Fatty acyl / Fatty amide show 14 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
- XFYYQDHEDOXWGA-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
- IUPAC Name
- 3-[(5-bromopyridin-2-yl)carbamoyl]propanoic acid
- SMILES
- OC(=O)CCC(=O)NC1=CC=C(Br)C=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 647833
- PubChem Substance
- 99445049
- ChemSpider
- 562658
- ChEMBL
- CHEMBL1236104
- ZINC
- ZINC000000187925
- PDBe Ligand
- SX2
- PDB Entries
- 3cj0 / 6y8m
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 0.368 mg/mL ALOGPS logP 0.61 ALOGPS logP 0.73 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 3.17 Chemaxon pKa (Strongest Basic) 2.09 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.29 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 57.59 m3·mol-1 Chemaxon Polarizability 22.62 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 + 0.6168 Blood Brain Barrier + 0.9406 Caco-2 permeable - 0.6064 P-glycoprotein substrate Non-substrate 0.735 P-glycoprotein inhibitor I Non-inhibitor 0.9485 P-glycoprotein inhibitor II Non-inhibitor 0.9806 Renal organic cation transporter Non-inhibitor 0.9163 CYP450 2C9 substrate Non-substrate 0.8542 CYP450 2D6 substrate Non-substrate 0.8504 CYP450 3A4 substrate Non-substrate 0.7098 CYP450 1A2 substrate Non-inhibitor 0.6817 CYP450 2C9 inhibitor Non-inhibitor 0.8706 CYP450 2D6 inhibitor Non-inhibitor 0.9214 CYP450 2C19 inhibitor Non-inhibitor 0.9098 CYP450 3A4 inhibitor Non-inhibitor 0.8431 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9118 Ames test Non AMES toxic 0.8757 Carcinogenicity Non-carcinogens 0.9249 Biodegradation Not ready biodegradable 0.8107 Rat acute toxicity 2.2826 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9789 hERG inhibition (predictor II) Non-inhibitor 0.9241
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dl-9620000000-1c92571071c3506c325f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-3cec2741d199aa2e2870 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fft-0390000000-8ee354336541b1d837d9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kmi-6790000000-2fec11e6b44e1e049475 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9440000000-2964ef94332f141b2d89 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9700000000-51ca93b6917ec686952c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ac0-9710000000-a4a20900cc39d53e96bf 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]- 141.17981 predictedDeepCCS 1.0 (2019) [M+H]+ 143.53781 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.46228 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus genotype 1b (isolate BK)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26663
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327190.435 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 21:32 / Updated at June 12, 2020 16:52