5-(2-CHLOROBENZYL)-2-FUROIC ACID
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Identification
- Generic Name
- 5-(2-CHLOROBENZYL)-2-FUROIC ACID
- DrugBank Accession Number
- DB07308
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 236.651
Monoisotopic: 236.024021861 - Chemical Formula
- C12H9ClO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase 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 furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Furans
- Sub Class
- Furoic acid and derivatives
- Direct Parent
- Furoic acids
- Alternative Parents
- Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Furoic acid / Halobenzene / Heteroaromatic compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YRUPEIZURHOLHV-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
- IUPAC Name
- 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid
- SMILES
- OC(=O)C1=CC=C(CC2=CC=CC=C2Cl)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 14163672
- PubChem Substance
- 99443779
- ChemSpider
- 15426190
- BindingDB
- 50175447
- ChEMBL
- CHEMBL197550
- ZINC
- ZINC000016052425
- PDBe Ligand
- A18
- PDB Entries
- 2q96
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 0.0433 mg/mL ALOGPS logP 3.64 ALOGPS logP 3.15 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.15 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 50.44 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.28 m3·mol-1 Chemaxon Polarizability 22.72 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 + 0.9838 Blood Brain Barrier + 0.9821 Caco-2 permeable + 0.6558 P-glycoprotein substrate Non-substrate 0.811 P-glycoprotein inhibitor I Non-inhibitor 0.9394 P-glycoprotein inhibitor II Non-inhibitor 0.9481 Renal organic cation transporter Non-inhibitor 0.8834 CYP450 2C9 substrate Non-substrate 0.789 CYP450 2D6 substrate Non-substrate 0.9068 CYP450 3A4 substrate Non-substrate 0.7456 CYP450 1A2 substrate Non-inhibitor 0.6329 CYP450 2C9 inhibitor Non-inhibitor 0.7158 CYP450 2D6 inhibitor Non-inhibitor 0.9338 CYP450 2C19 inhibitor Non-inhibitor 0.6477 CYP450 3A4 inhibitor Non-inhibitor 0.8134 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6574 Ames test Non AMES toxic 0.8079 Carcinogenicity Non-carcinogens 0.7884 Biodegradation Not ready biodegradable 0.8614 Rat acute toxicity 2.6350 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9588 hERG inhibition (predictor II) Non-inhibitor 0.955
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0hkl-3940000000-e6c046984887a62845cb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-ebd8148b27ca746e6bd5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-0970000000-1726337f23f7fd262268 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00p3-0960000000-97cb9a38fa3eefdab1ee Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-0980000000-b206dc6e5ac725092ac7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00pl-0900000000-36d72a436280adf01d3f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ul0-1900000000-f4af16d508e28532cf38 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]- 144.39815 predictedDeepCCS 1.0 (2019) [M+H]+ 146.7937 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.25 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metalloaminopeptidase activity
- Specific Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
- Gene Name
- map
- Uniprot ID
- P0AE18
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 29330.585 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 21:20 / Updated at June 12, 2020 16:52