(4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine

Identification

Name
(4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine
Accession Number
DB03874  (EXPT02951)
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: 413.7219
Monoisotopic: 413.402150637
Chemical Formula
C29H51N
InChI Key
OBYAAZRQFIVRJS-GUUMBNHASA-N
InChI
InChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+
IUPAC Name
dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine
SMILES
CN(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

Pharmacology

Indication
Not Available
Structured Indications
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
448904
PubChem Substance
46504566
ChemSpider
395566
HET
SQA
PDB Entries
1ump

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 Solubility0.000891 mg/mLALOGPS
logP8ALOGPS
logP8.92ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)9.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity143.67 m3·mol-1ChemAxon
Polarizability56.36 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9734
Blood Brain Barrier+0.9376
Caco-2 permeable+0.7027
P-glycoprotein substrateSubstrate0.5431
P-glycoprotein inhibitor INon-inhibitor0.606
P-glycoprotein inhibitor IINon-inhibitor0.6232
Renal organic cation transporterInhibitor0.5303
CYP450 2C9 substrateNon-substrate0.861
CYP450 2D6 substrateNon-substrate0.563
CYP450 3A4 substrateSubstrate0.5737
CYP450 1A2 substrateNon-inhibitor0.5759
CYP450 2C9 inhibitorNon-inhibitor0.9319
CYP450 2D6 inhibitorNon-inhibitor0.9149
CYP450 2C19 inhibitorNon-inhibitor0.92
CYP450 3A4 inhibitorNon-inhibitor0.985
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9525
Ames testNon AMES toxic0.8234
CarcinogenicityCarcinogens 0.616
BiodegradationReady biodegradable0.6638
Rat acute toxicity2.5379 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5053
hERG inhibition (predictor II)Non-inhibitor0.7122
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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Sesterterpenoids
Direct Parent
Sesterterpenoids
Alternative Parents
Trialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Sesterterpenoid / Tertiary aliphatic amine / Tertiary amine / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Amine / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic 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 December 01, 2017 15:20