2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide
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Identification
- Generic Name
- 2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide
- DrugBank Accession Number
- DB07826
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 365.81
Monoisotopic: 365.08187109 - Chemical Formula
- C21H16ClNO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzophenones
- Direct Parent
- Benzophenones
- Alternative Parents
- Diphenylmethanes / Aryl-phenylketones / Anilides / Phenoxy compounds / Phenol ethers / N-arylamides / Benzoyl derivatives / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides show 5 more
- Substituents
- Alkyl aryl ether / Anilide / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Aryl ketone / Aryl-phenylketone / Benzophenone / Benzoyl / Carbonyl 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
- DTGVSZSMDOMAEB-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)
- IUPAC Name
- 2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide
- SMILES
- ClC1=CC=C(OCC(=O)NC2=CC=CC=C2)C(=C1)C(=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 465669
- PubChem Substance
- 99444297
- ChemSpider
- 409335
- ChEMBL
- CHEMBL296939
- PDBe Ligand
- GFA
- PDB Entries
- 3dle
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 0.000475 mg/mL ALOGPS logP 4.41 ALOGPS logP 4.79 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 12.58 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.4 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 102.26 m3·mol-1 Chemaxon Polarizability 36.77 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9956 Blood Brain Barrier + 0.9775 Caco-2 permeable + 0.6028 P-glycoprotein substrate Non-substrate 0.746 P-glycoprotein inhibitor I Non-inhibitor 0.5103 P-glycoprotein inhibitor II Non-inhibitor 0.6776 Renal organic cation transporter Non-inhibitor 0.8423 CYP450 2C9 substrate Non-substrate 0.7879 CYP450 2D6 substrate Non-substrate 0.7994 CYP450 3A4 substrate Substrate 0.5746 CYP450 1A2 substrate Inhibitor 0.9319 CYP450 2C9 inhibitor Inhibitor 0.8925 CYP450 2D6 inhibitor Non-inhibitor 0.9389 CYP450 2C19 inhibitor Inhibitor 0.9634 CYP450 3A4 inhibitor Non-inhibitor 0.8121 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9207 Ames test Non AMES toxic 0.679 Carcinogenicity Non-carcinogens 0.7705 Biodegradation Not ready biodegradable 0.9618 Rat acute toxicity 2.0709 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9707 hERG inhibition (predictor II) Non-inhibitor 0.839
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-5921000000-3c4e56313f257e249226 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0349000000-0c9e25512d6824c9664b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-9076000000-56a9a92742018a55959a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06e9-0923000000-ea7da758eb77fc657bfa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02ac-8229000000-3e476f1ea192d4b2148a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ar0-4901000000-bbe6bbb10239862a6602 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00pl-9221000000-ff93fbe7689ffa382057 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]- 178.80621 predictedDeepCCS 1.0 (2019) [M+H]+ 181.16422 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.09872 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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 21:26 / Updated at June 12, 2020 16:52