N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
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Identification
- Generic Name
- N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
- DrugBank Accession Number
- DB02544
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 459.442
Monoisotopic: 458.102746833 - Chemical Formula
- C23H27BrN2OS
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzothiazoles
- Sub Class
- Not Available
- Direct Parent
- Benzothiazoles
- Alternative Parents
- Bromobenzenes / Alkyl aryl ethers / Aryl bromides / Thiazoles / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- 1,2-benzothiazole / Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid / Bromobenzene
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UCIDPJLYUKNYFZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
- IUPAC Name
- (6-{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine
- SMILES
- CN(CCCCCCOC1=CC=C2C(SN=C2C2=CC=C(Br)C=C2)=C1)CC=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445992
- PubChem Substance
- 46504525
- ChemSpider
- 393468
- BindingDB
- 50128063
- ChEMBL
- CHEMBL67133
- ZINC
- ZINC000001546452
- PDBe Ligand
- R79
- PDB Entries
- 1h3c
Clinical Trials
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 0.000602 mg/mL ALOGPS logP 6.6 ALOGPS logP 6.9 Chemaxon logS -5.9 ALOGPS pKa (Strongest Basic) 9.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 25.36 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 122.98 m3·mol-1 Chemaxon Polarizability 49.09 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 + 0.9862 Caco-2 permeable + 0.5 P-glycoprotein substrate Substrate 0.7686 P-glycoprotein inhibitor I Inhibitor 0.72 P-glycoprotein inhibitor II Inhibitor 0.9331 Renal organic cation transporter Inhibitor 0.8002 CYP450 2C9 substrate Non-substrate 0.8064 CYP450 2D6 substrate Non-substrate 0.6869 CYP450 3A4 substrate Substrate 0.6485 CYP450 1A2 substrate Inhibitor 0.607 CYP450 2C9 inhibitor Non-inhibitor 0.6068 CYP450 2D6 inhibitor Non-inhibitor 0.6597 CYP450 2C19 inhibitor Inhibitor 0.6428 CYP450 3A4 inhibitor Non-inhibitor 0.5887 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.914 Ames test Non AMES toxic 0.5926 Carcinogenicity Non-carcinogens 0.8852 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7067 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5104 hERG inhibition (predictor II) Inhibitor 0.6834
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0002900000-7545dd50eb1ad7805462 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-4000900000-b686c9e7dfcb505f6859 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001500000-d392ce7a46a5970b8937 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05nu-3006900000-e0e4fdff9b927629ed5a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-5139300000-7695fc8925aabfc2cdab Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-3409100000-856421ebaf7ecaa0b246 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]- 194.38809 predictedDeepCCS 1.0 (2019) [M+H]+ 196.93504 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.68922 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
- Squalene-hopene cyclase activity
- Specific Function
- Catalyzes the cyclization of squalene into hopene.
- 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 August 01, 2020 13:43