2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide

Identification

Name
2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide
Accession Number
DB07826
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 365.81
Monoisotopic: 365.08187109
Chemical Formula
C21H16ClNO3
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
465669
PubChem Substance
99444297
ChemSpider
409335
ChEMBL
CHEMBL296939
HET
GFA
PDB Entries
3dle

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.000475 mg/mLALOGPS
logP4.41ALOGPS
logP4.79ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)12.58ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity102.26 m3·mol-1ChemAxon
Polarizability36.77 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9775
Caco-2 permeable+0.6028
P-glycoprotein substrateNon-substrate0.746
P-glycoprotein inhibitor INon-inhibitor0.5103
P-glycoprotein inhibitor IINon-inhibitor0.6776
Renal organic cation transporterNon-inhibitor0.8423
CYP450 2C9 substrateNon-substrate0.7879
CYP450 2D6 substrateNon-substrate0.7994
CYP450 3A4 substrateSubstrate0.5746
CYP450 1A2 substrateInhibitor0.9319
CYP450 2C9 inhibitorInhibitor0.8925
CYP450 2D6 inhibitorNon-inhibitor0.9389
CYP450 2C19 inhibitorInhibitor0.9634
CYP450 3A4 inhibitorNon-inhibitor0.8121
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9207
Ames testNon AMES toxic0.679
CarcinogenicityNon-carcinogens0.7705
BiodegradationNot ready biodegradable0.9618
Rat acute toxicity2.0709 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9707
hERG inhibition (predictor II)Non-inhibitor0.839
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzophenone / Aryl-phenylketone / Diphenylmethane / Anilide / Phenoxy compound / Benzoyl / Aryl ketone / N-arylamide / Phenol ether / Alkyl aryl ether
show 20 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
HIV-1
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on December 01, 2017 15:56