Identification
- Generic Name
- [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium
- DrugBank Accession Number
- DB01736
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium (DB01736)
- Weight
- Average: 300.4799
Monoisotopic: 300.277678406 - Chemical Formula
- C17H36N2O2
- 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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Not Available
- Mechanism of action
Target Actions Organism UADP/ATP translocase 1 Not Available Humans - 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.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 n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty amides
- Direct Parent
- N-acyl amines
- Alternative Parents
- Trialkyl amine oxides / Secondary carboxylic acid amides / Trisubstituted amine oxides and derivatives / Organopnictogen compounds / Organic zwitterions / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / N-acyl-amine / N-oxide / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- I6KX160QTV
- CAS number
- Not Available
- InChI Key
- JNGWKQJZIUZUPR-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)
- IUPAC Name
- N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide
- SMILES
- CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 94599
- PubChem Substance
- 46506674
- ChemSpider
- 85363
- ZINC
- ZINC000053683257
- PDBe Ligand
- LDM
- PDB Entries
- 1okc
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 0.0019 mg/mL ALOGPS logP 2.24 ALOGPS logP 2.85 ChemAxon logS -5.2 ALOGPS pKa (Strongest Acidic) 16.02 ChemAxon pKa (Strongest Basic) 4.46 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 52.16 Å2 ChemAxon Rotatable Bond Count 14 ChemAxon Refractivity 90.33 m3·mol-1 ChemAxon Polarizability 39.19 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6314 Blood Brain Barrier + 0.9716 Caco-2 permeable - 0.5607 P-glycoprotein substrate Substrate 0.5486 P-glycoprotein inhibitor I Non-inhibitor 0.7762 P-glycoprotein inhibitor II Non-inhibitor 0.8579 Renal organic cation transporter Non-inhibitor 0.8698 CYP450 2C9 substrate Non-substrate 0.8645 CYP450 2D6 substrate Non-substrate 0.7503 CYP450 3A4 substrate Substrate 0.5295 CYP450 1A2 substrate Non-inhibitor 0.7954 CYP450 2C9 inhibitor Non-inhibitor 0.8582 CYP450 2D6 inhibitor Non-inhibitor 0.832 CYP450 2C19 inhibitor Non-inhibitor 0.773 CYP450 3A4 inhibitor Non-inhibitor 0.8784 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9876 Ames test Non AMES toxic 0.7081 Carcinogenicity Carcinogens 0.6628 Biodegradation Ready biodegradable 0.8888 Rat acute toxicity 2.4803 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9779 hERG inhibition (predictor II) Non-inhibitor 0.5787
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Adenine transmembrane transporter activity
- Specific Function
- Catalyzes the exchange of cytoplasmic ADP with mitochondrial ATP across the mitochondrial inner membrane.
- Gene Name
- SLC25A4
- Uniprot ID
- P12235
- Uniprot Name
- ADP/ATP translocase 1
- Molecular Weight
- 33064.265 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51