N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine

Identification

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Name
N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine
Accession Number
DB03888  (EXPT02737)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 456.419
Monoisotopic: 455.157225244
Chemical Formula
C24H30BrN3O
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USqualene--hopene cyclaseNot AvailableAlicyclobacillus 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
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
445989
PubChem Substance
46508151
ChemSpider
393465
BindingDB
50128058
ChEMBL
CHEMBL66424
HET
R03
PDB Entries
1h39

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 Solubility0.00182 mg/mLALOGPS
logP6.32ALOGPS
logP6.28ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)9.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.29 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity136.03 m3·mol-1ChemAxon
Polarizability49.91 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9909
Caco-2 permeable+0.5328
P-glycoprotein substrateSubstrate0.6813
P-glycoprotein inhibitor IInhibitor0.7888
P-glycoprotein inhibitor IIInhibitor0.986
Renal organic cation transporterInhibitor0.8226
CYP450 2C9 substrateNon-substrate0.88
CYP450 2D6 substrateNon-substrate0.5494
CYP450 3A4 substrateSubstrate0.7112
CYP450 1A2 substrateInhibitor0.624
CYP450 2C9 inhibitorNon-inhibitor0.7707
CYP450 2D6 inhibitorNon-inhibitor0.6295
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorInhibitor0.5717
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7802
Ames testNon AMES toxic0.5402
CarcinogenicityNon-carcinogens0.8247
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6873 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.659
hERG inhibition (predictor II)Inhibitor0.6716
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 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
Phenylpyrazole / Benzopyrazole / Indazole / Alkyl aryl ether / Bromobenzene / Halobenzene / Aryl bromide / Aryl halide / Monocyclic benzene moiety / Benzenoid
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  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 June 04, 2019 05:57