(4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine
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Identification
- Generic Name
- (4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine
- DrugBank Accession Number
- DB03874
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 413.7219
Monoisotopic: 413.402150637 - Chemical Formula
- C29H51N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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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 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
- Aliphatic acyclic compound / Amine / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Sesterterpenoid / Tertiary aliphatic amine / Tertiary amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448904
- PubChem Substance
- 46504566
- ChemSpider
- 395566
- ZINC
- ZINC000005158550
- PDBe Ligand
- SQA
- PDB Entries
- 1ump
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 0.000891 mg/mL ALOGPS logP 8 ALOGPS logP 8.92 Chemaxon logS -5.7 ALOGPS pKa (Strongest Basic) 9.86 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 3.24 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 143.67 m3·mol-1 Chemaxon Polarizability 56.36 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9734 Blood Brain Barrier + 0.9376 Caco-2 permeable + 0.7027 P-glycoprotein substrate Substrate 0.5431 P-glycoprotein inhibitor I Non-inhibitor 0.606 P-glycoprotein inhibitor II Non-inhibitor 0.6232 Renal organic cation transporter Inhibitor 0.5303 CYP450 2C9 substrate Non-substrate 0.861 CYP450 2D6 substrate Non-substrate 0.563 CYP450 3A4 substrate Substrate 0.5737 CYP450 1A2 substrate Non-inhibitor 0.5759 CYP450 2C9 inhibitor Non-inhibitor 0.9319 CYP450 2D6 inhibitor Non-inhibitor 0.9149 CYP450 2C19 inhibitor Non-inhibitor 0.92 CYP450 3A4 inhibitor Non-inhibitor 0.985 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9525 Ames test Non AMES toxic 0.8234 Carcinogenicity Carcinogens 0.616 Biodegradation Ready biodegradable 0.6638 Rat acute toxicity 2.5379 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5053 hERG inhibition (predictor II) Non-inhibitor 0.7122
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-06si-1697300000-1ab9daa5dcd9d70725b7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-9989a7a8f9eb14a60b69 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0337900000-fa41873562beff19929b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05ea-5948000000-5d470f637f0cfa8009cc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-9560000000-1bd9ef9203b6c0bb7ca8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0109000000-fca0d4899967a037fe09 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]- 215.42867 predictedDeepCCS 1.0 (2019) [M+H]+ 217.78667 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.20189 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