N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine
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Identification
- Generic Name
- N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine
- DrugBank Accession Number
- DB03888
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 456.419
Monoisotopic: 455.157225244 - Chemical Formula
- C24H30BrN3O
- 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Indazoles / Bromobenzenes / Alkyl aryl ethers / Aryl bromides / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Benzopyrazole / Bromobenzene / Ether
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FNZKIJOTNKEJBF-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
- IUPAC Name
- (6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine
- SMILES
- CN(CCCCCCOC1=CC2=C(C=C1)C(=NN2C)C1=CC=C(Br)C=C1)CC=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445989
- PubChem Substance
- 46508151
- ChemSpider
- 393465
- BindingDB
- 50128058
- ChEMBL
- CHEMBL66424
- ZINC
- ZINC000012504009
- PDBe Ligand
- R03
- PDB Entries
- 1h39
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 0.00182 mg/mL ALOGPS logP 6.32 ALOGPS logP 6.28 Chemaxon logS -5.4 ALOGPS pKa (Strongest Basic) 9.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 30.29 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 136.03 m3·mol-1 Chemaxon Polarizability 49.91 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 + 0.9909 Caco-2 permeable + 0.5328 P-glycoprotein substrate Substrate 0.6813 P-glycoprotein inhibitor I Inhibitor 0.7888 P-glycoprotein inhibitor II Inhibitor 0.986 Renal organic cation transporter Inhibitor 0.8226 CYP450 2C9 substrate Non-substrate 0.88 CYP450 2D6 substrate Non-substrate 0.5494 CYP450 3A4 substrate Substrate 0.7112 CYP450 1A2 substrate Inhibitor 0.624 CYP450 2C9 inhibitor Non-inhibitor 0.7707 CYP450 2D6 inhibitor Non-inhibitor 0.6295 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Inhibitor 0.5717 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7802 Ames test Non AMES toxic 0.5402 Carcinogenicity Non-carcinogens 0.8247 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6873 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.659 hERG inhibition (predictor II) Inhibitor 0.6716
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-b2081476ace41a14dd8a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-4002900000-d79f6e39b7d06005196e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0pyu-5106900000-d9ebcff3c74e0db92161 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-9003400000-347c66939f12e947a5d6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-3039100000-9200e65afd1a5782dda6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ff0-5948200000-0662702b975f03fc0fa7 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]- 195.04317 predictedDeepCCS 1.0 (2019) [M+H]+ 197.40117 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.73843 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 June 12, 2020 16:52