R048-8071

Identification

Name
R048-8071
Accession Number
DB02016  (EXPT02749)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
161582-11-2
Weight
Average: 448.368
Monoisotopic: 447.120919965
Chemical Formula
C23H27BrFNO2
InChI Key
CMYCCJYVZIMDFU-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULanosterol synthaseNot AvailableHuman
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
1949
PubChem Substance
46505901
ChemSpider
1873
BindingDB
50128065
ChEBI
101064
ChEMBL
CHEMBL304858
HET
R71
PDB Entries
1gsz / 1w6j

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 Solubility0.000155 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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
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
Aryl-phenylketones / Diphenylmethanes / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Fluorobenzenes / Bromobenzenes / Aryl bromides / Aryl fluorides
show 7 more
Substituents
Benzophenone / Diphenylmethane / Aryl-phenylketone / Benzoyl / Phenoxy compound / Phenol ether / Aryl ketone / Alkyl aryl ether / Bromobenzene / Fluorobenzene
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Lanosterol synthase
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
Uniprot Name
Lanosterol synthase
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:51