(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
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Identification
- Generic Name
- (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
- DrugBank Accession Number
- DB07370
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 332.459
Monoisotopic: 332.176978084 - Chemical Formula
- C15H28N2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-glucosidase A Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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 piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Not Available
- Direct Parent
- Piperidines
- Alternative Parents
- Thiazolidines / Secondary alcohols / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Polyols / Carboximidamides / Azacyclic compounds / Alkanolamines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Alkanolamine / Azacycle / Carboximidamide / Hydrocarbon derivative / Isothiourea / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HXWFEIXEWVGTGU-KRIYVDMXSA-N
- InChI
- InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
- IUPAC Name
- (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)-hexahydro-1H-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
- SMILES
- [H][C@]12CS\C(=N/CCCCCCCC)N1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937067
- PubChem Substance
- 99443841
- ChemSpider
- 25058896
- ZINC
- ZINC000053683014
- PDBe Ligand
- AMF
- PDB Entries
- 2wc4 / 2xwe
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 1.18 mg/mL ALOGPS logP 1.32 ALOGPS logP 1.48 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.18 Chemaxon pKa (Strongest Basic) 4.18 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 96.52 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 86.66 m3·mol-1 Chemaxon Polarizability 37.17 Å3 Chemaxon Number of Rings 2 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 - 0.6807 Blood Brain Barrier - 0.9117 Caco-2 permeable - 0.671 P-glycoprotein substrate Substrate 0.7417 P-glycoprotein inhibitor I Non-inhibitor 0.8218 P-glycoprotein inhibitor II Non-inhibitor 0.7877 Renal organic cation transporter Non-inhibitor 0.757 CYP450 2C9 substrate Non-substrate 0.7673 CYP450 2D6 substrate Non-substrate 0.7943 CYP450 3A4 substrate Substrate 0.5284 CYP450 1A2 substrate Non-inhibitor 0.7777 CYP450 2C9 inhibitor Non-inhibitor 0.7383 CYP450 2D6 inhibitor Non-inhibitor 0.8716 CYP450 2C19 inhibitor Non-inhibitor 0.7405 CYP450 3A4 inhibitor Non-inhibitor 0.9815 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7329 Ames test Non AMES toxic 0.6355 Carcinogenicity Non-carcinogens 0.9375 Biodegradation Not ready biodegradable 0.9709 Rat acute toxicity 2.5567 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9391 hERG inhibition (predictor II) Non-inhibitor 0.6978
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-28b5ec0fb5724abe0b9f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-0409000000-311d80ab6ae9d923b77f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0019000000-a70955e53a8c102d9970 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0m60-7295000000-56ad50b1880d45919760 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05dl-3950000000-f4834d1589cb2bf605a7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-9861000000-a1c60a6f98401c96a320 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]- 191.6765 predictedDeepCCS 1.0 (2019) [M+H]+ 195.32466 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.13972 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-glucosidase A
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Beta-glucosidase activity
- Specific Function
- Not Available
- Gene Name
- bglA
- Uniprot ID
- Q08638
- Uniprot Name
- Beta-glucosidase A
- Molecular Weight
- 51548.055 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 September 15, 2010 21:20 / Updated at June 12, 2020 16:52