(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone

Identification

Name
(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone
Accession Number
DB03234  (EXPT02736)
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: 420.342
Monoisotopic: 419.088476978
Chemical Formula
C24H22BrNO
InChI Key
YATCZCSDJCQNAL-UHFFFAOYSA-N
InChI
InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
IUPAC Name
({4-[4-(4-bromobenzoyl)phenyl]phenyl}methyl)(methyl)(prop-2-en-1-yl)amine
SMILES
CN(CC=C)CC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USqualene--hopene cyclaseNot AvailableAlicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A)
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
445986
PubChem Substance
46506368
ChemSpider
393462
BindingDB
50128070
ChEMBL
CHEMBL65230
HET
R01
PDB Entries
1h35

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 Solubility8.61e-05 mg/mLALOGPS
logP5.79ALOGPS
logP6.52ChemAxon
logS-6.7ALOGPS
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity117.1 m3·mol-1ChemAxon
Polarizability44.21 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9967
Blood Brain Barrier+0.9735
Caco-2 permeable+0.7209
P-glycoprotein substrateNon-substrate0.526
P-glycoprotein inhibitor INon-inhibitor0.7607
P-glycoprotein inhibitor IIInhibitor0.7019
Renal organic cation transporterInhibitor0.5807
CYP450 2C9 substrateNon-substrate0.8264
CYP450 2D6 substrateNon-substrate0.8003
CYP450 3A4 substrateNon-substrate0.5236
CYP450 1A2 substrateInhibitor0.5578
CYP450 2C9 inhibitorNon-inhibitor0.748
CYP450 2D6 inhibitorNon-inhibitor0.682
CYP450 2C19 inhibitorInhibitor0.5547
CYP450 3A4 inhibitorNon-inhibitor0.6452
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7569
Ames testNon AMES toxic0.836
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6546 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7314
hERG inhibition (predictor II)Inhibitor0.5
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 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 / Biphenyls and derivatives / Phenylmethylamines / Benzylamines / Benzoyl derivatives / Bromobenzenes / Aralkylamines / Aryl bromides / Trialkylamines
show 4 more
Substituents
Benzophenone / Diphenylmethane / Aryl-phenylketone / Biphenyl / Benzoyl / Benzylamine / Phenylmethylamine / Aryl ketone / Aralkylamine / Bromobenzene
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A)
Pharmacological action
Unknown
General Function
Squalene-hopene cyclase activity
Specific Function
Catalyzes the cyclization of squalene into hopene.
Gene Name
shc
Uniprot ID
P33247
Uniprot Name
Squalene--hopene cyclase
Molecular Weight
71569.67 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:10