NAV

5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid

Identification

Generic Name
5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid
DrugBank Accession Number
DB06979
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 313.459
Monoisotopic: 313.182397813
Chemical Formula
C15H27N3O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHydroxyacid oxidase 1Not AvailableHumans
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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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
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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
Not Available
CAS number
Not Available
InChI Key
IEZPFPQAXAREGM-UHFFFAOYSA-N
InChI
InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
IUPAC Name
5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid
SMILES
CCCCCCCCCCCCSC1=C(N=NN1)C(O)=O

References

General References
Not Available
PubChem Compound
24180714
PubChem Substance
99443450
ChemSpider
22376222
ZINC
ZINC000016052525
PDBe Ligand
2RD
PDB Entries
2rdt

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0027 mg/mLALOGPS
logP5.04ALOGPS
logP5.43Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)2.96Chemaxon
pKa (Strongest Basic)-0.62Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.87 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity87.73 m3·mol-1Chemaxon
Polarizability36.85 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8831
Blood Brain Barrier+0.5615
Caco-2 permeable-0.5974
P-glycoprotein substrateNon-substrate0.5345
P-glycoprotein inhibitor INon-inhibitor0.9379
P-glycoprotein inhibitor IINon-inhibitor0.9492
Renal organic cation transporterNon-inhibitor0.8929
CYP450 2C9 substrateNon-substrate0.7444
CYP450 2D6 substrateNon-substrate0.8226
CYP450 3A4 substrateNon-substrate0.7423
CYP450 1A2 substrateNon-inhibitor0.7444
CYP450 2C9 inhibitorNon-inhibitor0.7475
CYP450 2D6 inhibitorNon-inhibitor0.9054
CYP450 2C19 inhibitorNon-inhibitor0.697
CYP450 3A4 inhibitorNon-inhibitor0.9253
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9401
Ames testNon AMES toxic0.6037
CarcinogenicityNon-carcinogens0.868
BiodegradationNot ready biodegradable0.9531
Rat acute toxicity2.5397 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9438
hERG inhibition (predictor II)Non-inhibitor0.7868
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-006x-9650000000-53604fe815c04c547217
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1139000000-283bf4018c67ff81eb70
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0917000000-709343c401a446e34488
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-3491000000-3eaf74f1a6d9bdeb95a3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfu-7900000000-fcd96570a4607b317f34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4m-9330000000-254910c7795d4f7c01a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-7960000000-66542a98e11e0420c414
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.4316
predicted
DeepCCS 1.0 (2019)
[M+H]+176.88397
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.47195
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hydroxyacid 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
  1. 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 September 15, 2010 21:18 / Updated at June 12, 2020 16:52