NAV

R048-8071

Identification

Generic Name
R048-8071
DrugBank Accession Number
DB02016
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 448.368
Monoisotopic: 447.120919965
Chemical Formula
C23H27BrFNO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULanosterol synthaseNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Amine / Aromatic homomonocyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Aryl ketone / Aryl-phenylketone / Benzophenone / Benzoyl
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
YDR69X9Q9M
CAS number
161582-11-2
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

References

General References
Not Available
PubChem Compound
1949
PubChem Substance
46505901
ChemSpider
1873
BindingDB
50128065
ChEBI
101064
ChEMBL
CHEMBL304858
ZINC
ZINC000002563947
PDBe Ligand
R71
PDB Entries
1gsz / 1w6j

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
Polarizability46.11 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/MSsplash10-001j-4202900000-11b6ac9204ff4097b9cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0020900000-97e83745a93feb93522a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-8904700000-0bb0ea5e587bd7abf56a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9121400000-e2cd7fd2194011023913
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-5193100000-9f39e6f639c282f2fe19
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-9815000000-f7fa24d4cb62f93530da
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.28119
predicted
DeepCCS 1.0 (2019)
[M+H]+196.8606
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.67564
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lanosterol synthase
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52