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Identification
Name(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone
Accession NumberDB03234  (EXPT02736)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 420.342
Monoisotopic: 419.088476978
Chemical FormulaC24H22BrNO
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Biphenyl
  • Acetophenone
  • Aryl ketone
  • Phenylmethylamine
  • Benzylamine
  • Benzoyl
  • Aralkylamine
  • Halobenzene
  • Bromobenzene
  • Aryl halide
  • Aryl bromide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20