Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin
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Identification
- Generic Name
- Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin
- DrugBank Accession Number
- DB02339
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 442.389
Monoisotopic: 441.130341792 - Chemical Formula
- C24H28BrNO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USqualene--hopene cyclase Not Available Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) - 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 phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzofurans
- Sub Class
- Phenylbenzofurans
- Direct Parent
- Phenylbenzofurans
- Alternative Parents
- Bromobenzenes / Alkyl aryl ethers / Aryl bromides / Heteroaromatic compounds / Furans / Trialkylamines / Oxacyclic compounds / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Benzenoid / Bromobenzene / Ether / Furan / Halobenzene
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JYNZIOFUHBJABQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
- IUPAC Name
- (6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine
- SMILES
- CN(CCCCCCOC1=CC=C2C(OC=C2C2=CC=C(Br)C=C2)=C1)CC=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447560
- PubChem Substance
- 46506181
- ChemSpider
- 394614
- BindingDB
- 50128045
- ChEMBL
- CHEMBL445353
- ZINC
- ZINC000012501928
- PDBe Ligand
- R19
- PDB Entries
- 1o6r
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.00293 mg/mL ALOGPS logP 6.73 ALOGPS logP 6.61 Chemaxon logS -5.2 ALOGPS pKa (Strongest Basic) 9.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 25.61 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 120.02 m3·mol-1 Chemaxon Polarizability 47.79 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9858 Caco-2 permeable + 0.6362 P-glycoprotein substrate Substrate 0.7244 P-glycoprotein inhibitor I Inhibitor 0.7203 P-glycoprotein inhibitor II Inhibitor 0.9714 Renal organic cation transporter Inhibitor 0.8025 CYP450 2C9 substrate Non-substrate 0.8331 CYP450 2D6 substrate Substrate 0.5652 CYP450 3A4 substrate Substrate 0.6764 CYP450 1A2 substrate Inhibitor 0.6472 CYP450 2C9 inhibitor Non-inhibitor 0.7019 CYP450 2D6 inhibitor Inhibitor 0.591 CYP450 2C19 inhibitor Non-inhibitor 0.5268 CYP450 3A4 inhibitor Inhibitor 0.5894 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7475 Ames test Non AMES toxic 0.6055 Carcinogenicity Non-carcinogens 0.8208 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6870 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.8354 hERG inhibition (predictor II) Inhibitor 0.6477
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1202900000-735a329bbc7f72de5b82 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-4040900000-02c80c1055f8cea5f972 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9020200000-1cd174a64d043aa8db7c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01qc-9415800000-37f70ed4cb38d17151e2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-3290000000-301ba96c96d68e985ab0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01p9-6695000000-c1344933b1feff791dcc Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.96542 predictedDeepCCS 1.0 (2019) [M+H]+ 194.41725 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.15343 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSqualene--hopene cyclase
- Kind
- Protein
- Organism
- Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the cyclization of squalene into hopene.
- Specific Function
- lanosterol synthase activity
- Gene Name
- shc
- Uniprot ID
- P33247
- Uniprot Name
- Squalene--hopene cyclase
- Molecular Weight
- 71569.67 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15