NAV

4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole

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
3D
Similar Structures
Weight
Average: 299.432
Monoisotopic: 299.166747749
Chemical Formula
C14H25N3O2S
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
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
PubChem Compound
444302
PubChem Substance
46506477
ChemSpider
392274
PDBe Ligand
HST
PDB Entries
1al7

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 Solubility0.00662 mg/mLALOGPS
logP4.19ALOGPS
logP4.94Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)2.96Chemaxon
pKa (Strongest Basic)-0.63Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.87 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity82.92 m3·mol-1Chemaxon
Polarizability33.62 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6894
Blood Brain Barrier+0.6246
Caco-2 permeable-0.5909
P-glycoprotein substrateNon-substrate0.5574
P-glycoprotein inhibitor INon-inhibitor0.9283
P-glycoprotein inhibitor IINon-inhibitor0.8958
Renal organic cation transporterNon-inhibitor0.9197
CYP450 2C9 substrateNon-substrate0.7513
CYP450 2D6 substrateNon-substrate0.8278
CYP450 3A4 substrateNon-substrate0.7363
CYP450 1A2 substrateNon-inhibitor0.7046
CYP450 2C9 inhibitorNon-inhibitor0.7168
CYP450 2D6 inhibitorNon-inhibitor0.9089
CYP450 2C19 inhibitorNon-inhibitor0.6781
CYP450 3A4 inhibitorNon-inhibitor0.9331
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8982
Ames testNon AMES toxic0.6115
CarcinogenicityNon-carcinogens0.8269
BiodegradationNot ready biodegradable0.9827
Rat acute toxicity2.6514 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9459
hERG inhibition (predictor II)Non-inhibitor0.7939
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-MSsplash10-0a6u-9260000000-c899b4b57803a61a014c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9708000000-8dd1e630257c3d192cd3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-ac4db295f917c9b7ff1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-5894000000-44508f2e2017df4e4555
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfu-6920000000-6598eb702ac5ba8509fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5c-9840000000-405d3458444c4c1c69bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-9500000000-ee753e26c9e71a0f6779
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]-184.1987166
predicted
DarkChem Lite v0.1.0
[M-H]-170.45229
predicted
DeepCCS 1.0 (2019)
[M+H]+184.6424166
predicted
DarkChem Lite v0.1.0
[M+H]+173.90465
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.5670166
predicted
DarkChem Lite v0.1.0
[M+Na]+182.18877
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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52