2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID
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Identification
- Generic Name
- 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID
- DrugBank Accession Number
- DB07185
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 305.713
Monoisotopic: 305.045485584 - Chemical Formula
- C15H12ClNO4
- 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 subtype 1b - 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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Acylaminobenzoic acid and derivatives
- Alternative Parents
- Anilides / Benzoic acids / Phenoxy compounds / Phenol ethers / N-arylamides / Benzoyl derivatives / Alkyl aryl ethers / Chlorobenzenes / Aryl chlorides / Vinylogous amides show 8 more
- Substituents
- Acylaminobenzoic acid or derivatives / Alkyl aryl ether / Anilide / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoic acid / Benzoyl / Carbonyl group / Carboxamide group show 20 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LXSDGQYDSDIUPN-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
- IUPAC Name
- 2-[2-(4-chlorophenoxy)acetamido]benzoic acid
- SMILES
- OC(=O)C1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 708990
- PubChem Substance
- 99443656
- ChemSpider
- 618218
- ChEMBL
- CHEMBL227439
- ZINC
- ZINC000000098226
- PDBe Ligand
- 617
- PDB Entries
- 2qe5
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 0.0137 mg/mL ALOGPS logP 2.5 ALOGPS logP 3.64 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.56 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.63 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 78.94 m3·mol-1 Chemaxon Polarizability 29.95 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 + 0.5199 Blood Brain Barrier + 0.5291 Caco-2 permeable - 0.6183 P-glycoprotein substrate Non-substrate 0.6986 P-glycoprotein inhibitor I Non-inhibitor 0.764 P-glycoprotein inhibitor II Non-inhibitor 0.6593 Renal organic cation transporter Non-inhibitor 0.9097 CYP450 2C9 substrate Non-substrate 0.7276 CYP450 2D6 substrate Non-substrate 0.859 CYP450 3A4 substrate Substrate 0.5279 CYP450 1A2 substrate Non-inhibitor 0.584 CYP450 2C9 inhibitor Inhibitor 0.7315 CYP450 2D6 inhibitor Non-inhibitor 0.9382 CYP450 2C19 inhibitor Inhibitor 0.6227 CYP450 3A4 inhibitor Non-inhibitor 0.9204 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5741 Ames test Non AMES toxic 0.8767 Carcinogenicity Non-carcinogens 0.8603 Biodegradation Not ready biodegradable 0.9226 Rat acute toxicity 2.2656 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9835 hERG inhibition (predictor II) Non-inhibitor 0.7855
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01w4-4940000000-014ead830e6d35bf2add Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05p9-0953000000-e282ca570f066ac7ff2e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0950000000-bdc0d5b3788baefee16c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014u-0940000000-79483d974dbd03bf4521 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-0900000000-09ec565985eef7dd3b4c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00e9-0900000000-c50fd3f38ed45b788dd2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00si-5900000000-92d9d0f789f7be679fc6 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]- 166.44464 predictedDeepCCS 1.0 (2019) [M+H]+ 168.80263 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.8958 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus subtype 1b
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q99AU2
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327008.345 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 21:19 / Updated at June 12, 2020 16:52