4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole
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Identification
- Generic Name
- 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole
- DrugBank Accession Number
- DB04374
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 299.432
Monoisotopic: 299.166747749 - Chemical Formula
- C14H25N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHydroxyacid oxidase 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. 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 aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thioethers
- Sub Class
- Aryl thioethers
- Direct Parent
- Aryl thioethers
- Alternative Parents
- Alkylarylthioethers / Vinylogous thioesters / Triazoles / Heteroaromatic compounds / Sulfenyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- 1,2,3-triazole / Alkylarylthioether / Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Azole / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QUK2CK0JPA
- CAS number
- Not Available
- InChI Key
- GROSWUGUHPUYIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
- IUPAC Name
- 5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid
- SMILES
- CCCCCC(CCCCC)SC1=C(N=NN1)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1al7
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 0.00662 mg/mL ALOGPS logP 4.19 ALOGPS logP 4.94 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 2.96 Chemaxon pKa (Strongest Basic) -0.63 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.87 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 82.92 m3·mol-1 Chemaxon Polarizability 33.62 Å3 Chemaxon Number of Rings 1 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 + 0.6894 Blood Brain Barrier + 0.6246 Caco-2 permeable - 0.5909 P-glycoprotein substrate Non-substrate 0.5574 P-glycoprotein inhibitor I Non-inhibitor 0.9283 P-glycoprotein inhibitor II Non-inhibitor 0.8958 Renal organic cation transporter Non-inhibitor 0.9197 CYP450 2C9 substrate Non-substrate 0.7513 CYP450 2D6 substrate Non-substrate 0.8278 CYP450 3A4 substrate Non-substrate 0.7363 CYP450 1A2 substrate Non-inhibitor 0.7046 CYP450 2C9 inhibitor Non-inhibitor 0.7168 CYP450 2D6 inhibitor Non-inhibitor 0.9089 CYP450 2C19 inhibitor Non-inhibitor 0.6781 CYP450 3A4 inhibitor Non-inhibitor 0.9331 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8982 Ames test Non AMES toxic 0.6115 Carcinogenicity Non-carcinogens 0.8269 Biodegradation Not ready biodegradable 0.9827 Rat acute toxicity 2.6514 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9459 hERG inhibition (predictor II) Non-inhibitor 0.7939
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6u-9260000000-c899b4b57803a61a014c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9708000000-8dd1e630257c3d192cd3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0190000000-ac4db295f917c9b7ff1b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-5894000000-44508f2e2017df4e4555 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfu-6920000000-6598eb702ac5ba8509fb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5c-9840000000-405d3458444c4c1c69bc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-9500000000-ee753e26c9e71a0f6779 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]- 184.1987166 predictedDarkChem Lite v0.1.0 [M-H]- 170.45229 predictedDeepCCS 1.0 (2019) [M+H]+ 184.6424166 predictedDarkChem Lite v0.1.0 [M+H]+ 173.90465 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.5670166 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.18877 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHydroxyacid oxidase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Very-long-chain-(s)-2-hydroxy-acid oxidase activity
- Specific Function
- Has 2-hydroxyacid oxidase activity. Most active on the 2-carbon substrate glycolate, but is also active on 2-hydroxy fatty acids, with high activity towards 2-hydroxy palmitate and 2-hydroxy octano...
- Gene Name
- HAO1
- Uniprot ID
- Q9UJM8
- Uniprot Name
- Hydroxyacid oxidase 1
- Molecular Weight
- 40923.945 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 16:52