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Identification
NameR048-8071
Accession NumberDB02016  (EXPT02749)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS number161582-11-2
WeightAverage: 448.368
Monoisotopic: 447.120919965
Chemical FormulaC23H27BrFNO2
InChI KeyCMYCCJYVZIMDFU-UHFFFAOYSA-N
InChI
InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
IUPAC Name
{6-[4-(4-bromobenzoyl)-3-fluorophenoxy]hexyl}(methyl)(prop-2-en-1-yl)amine
SMILES
CN(CCCCCCOC1=CC=C(C(=O)C2=CC=C(Br)C=C2)C(F)=C1)CC=C
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Lanosterol synthaseProteinunknownNot AvailableHumanP48449 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000155 mg/mLALOGPS
logP5.57ALOGPS
logP6.4ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)9.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity116.83 m3·mol-1ChemAxon
Polarizability46.06 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.9649
Caco-2 permeable+0.6996
P-glycoprotein substrateSubstrate0.7004
P-glycoprotein inhibitor IInhibitor0.8482
P-glycoprotein inhibitor IIInhibitor0.8504
Renal organic cation transporterInhibitor0.7965
CYP450 2C9 substrateNon-substrate0.8221
CYP450 2D6 substrateNon-substrate0.5199
CYP450 3A4 substrateSubstrate0.6689
CYP450 1A2 substrateInhibitor0.7375
CYP450 2C9 inhibitorNon-inhibitor0.6055
CYP450 2D6 inhibitorInhibitor0.7703
CYP450 2C19 inhibitorInhibitor0.6427
CYP450 3A4 inhibitorInhibitor0.6261
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6706
Ames testNon AMES toxic0.6705
CarcinogenicityNon-carcinogens0.7864
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5819 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7449
hERG inhibition (predictor II)Inhibitor0.8347
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Aryl-phenylketone
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Aryl ketone
  • Alkyl aryl ether
  • Bromobenzene
  • Fluorobenzene
  • Halobenzene
  • Aryl bromide
  • Aryl fluoride
  • Aryl halide
  • Vinylogous halide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ketone
  • Ether
  • Organopnictogen compound
  • Organohalogen compound
  • Organobromide
  • Amine
  • Organofluoride
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Lanosterol synthase activity
Specific Function:
Catalyzes the cyclization of (S)-2,3 oxidosqualene to lanosterol, a reaction that forms the sterol nucleus.
Gene Name:
LSS
Uniprot ID:
P48449
Molecular Weight:
83308.065 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 August 17, 2016 12:23