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Identification
Name(3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid
Accession NumberDB03791  (EXPT00345)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 588.1
Monoisotopic: 587.241406377
Chemical FormulaC33H37ClF3NO3
InChI KeyAVXMWVZLCQSTKR-GDLZYMKVSA-N
InChI
InChI=1S/C33H37ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1,3-4,7-8,10-12,15-17,20,26,29H,2,5-6,9,13-14,18-19,21-23H2,(H,39,40)/t29-/m1/s1
IUPAC Name
2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid
SMILES
OC(=O)CC1=CC=CC(OCCCN(C[C@@H](C2CCCCC2)C2=CC=CC=C2)CC2=CC=CC(=C2Cl)C(F)(F)F)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenylacetic Acid Derivatives
Direct parentPhenylacetic Acid Derivatives
Alternative parentsPhenylpropylamines; Phenol Ethers; Alkyl Aryl Ethers; Chlorobenzenes; Aryl Chlorides; Tertiary Amines; Enolates; Polyamines; Carboxylic Acids; Organofluorides; Alkyl Fluorides; Organochlorides
Substituentsphenol ether; alkyl aryl ether; chlorobenzene; aryl chloride; aryl halide; tertiary amine; carboxylic acid derivative; enolate; carboxylic acid; ether; polyamine; organohalogen; organochloride; organofluoride; amine; alkyl halide; alkyl fluoride; organonitrogen compound
Classification descriptionThis compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9794
Blood Brain Barrier + 0.8116
Caco-2 permeable + 0.5922
P-glycoprotein substrate Substrate 0.5404
P-glycoprotein inhibitor I Inhibitor 0.8176
P-glycoprotein inhibitor II Inhibitor 0.6448
Renal organic cation transporter Inhibitor 0.5283
CYP450 2C9 substrate Non-substrate 0.8036
CYP450 2D6 substrate Non-substrate 0.6018
CYP450 3A4 substrate Substrate 0.5208
CYP450 1A2 substrate Non-inhibitor 0.6191
CYP450 2C9 substrate Non-inhibitor 0.5664
CYP450 2D6 substrate Inhibitor 0.5942
CYP450 2C19 substrate Non-inhibitor 0.5223
CYP450 3A4 substrate Non-inhibitor 0.6415
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7195
Ames test Non AMES toxic 0.7429
Carcinogenicity Non-carcinogens 0.7976
Biodegradation Not ready biodegradable 0.9966
Rat acute toxicity 2.7280 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.6569
hERG inhibition (predictor II) Inhibitor 0.7344
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.30e-05 g/lALOGPS
logP7.7ALOGPS
logP5.99ChemAxon
logS-6.9ALOGPS
pKa (strongest acidic)3.88ChemAxon
pKa (strongest basic)8.74ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count1ChemAxon
polar surface area49.77ChemAxon
rotatable bond count14ChemAxon
refractivity157.09ChemAxon
polarizability60.58ChemAxon
number of rings4ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936791
PubChem Substance46507779
BindingDB19992
HET965
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Oxysterols receptor LXR-beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Oxysterols receptor LXR-beta P55055 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22