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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
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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
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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
Products
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Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image Gunk Getter Sanitizing [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium (1.5 mg/100mL) + Benzalkonium chloride (0.5 mg/100mL) Spray Topical PeerBasics LLC 2023-07-20 Not applicable US 
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
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Spray Topical - 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 splash10-08fu-9550000000-6c32128b2ae87e728feb 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]- 176.72177 predictedDeepCCS 1.0 (2019) [M+H]+ 180.17415 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.92119 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- ADP:ATP antiporter that mediates import of ADP into the mitochondrial matrix for ATP synthesis, and export of ATP out to fuel the cell (PubMed:21586654, PubMed:27693233). Cycles between the cytoplasmic-open state (c-state) and the matrix-open state (m-state): operates by the alternating access mechanism with a single substrate-binding site intermittently exposed to either the cytosolic (c-state) or matrix (m-state) side of the inner mitochondrial membrane (By similarity). In addition to its ADP:ATP antiporter activity, also involved in mitochondrial uncoupling and mitochondrial permeability transition pore (mPTP) activity (PubMed:31883789). Plays a role in mitochondrial uncoupling by acting as a proton transporter: proton transport uncouples the proton flows via the electron transport chain and ATP synthase to reduce the efficiency of ATP production and cause mitochondrial thermogenesis (By similarity). Proton transporter activity is inhibited by ADP:ATP antiporter activity, suggesting that SLC25A4/ANT1 acts as a master regulator of mitochondrial energy output by maintaining a delicate balance between ATP production (ADP:ATP antiporter activity) and thermogenesis (proton transporter activity) (By similarity). Proton transporter activity requires free fatty acids as cofactor, but does not transport it (By similarity). Also plays a key role in mPTP opening, a non-specific pore that enables free passage of the mitochondrial membranes to solutes of up to 1.5 kDa, and which contributes to cell death (PubMed:31883789). It is however unclear if SLC25A4/ANT1 constitutes a pore-forming component of mPTP or regulates it (By similarity). Acts as a regulator of mitophagy independently of ADP:ATP antiporter activity: promotes mitophagy via interaction with TIMM44, leading to inhibit the presequence translocase TIMM23, thereby promoting stabilization of PINK1 (By similarity)
- Specific Function
- Adenine transmembrane transporter activity
- 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