(5R,6S,7S,8S)-5-hydroxymethyl-6,7,8-trihydroxy-tetrazolo[1,5-A]piperidine
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Identification
- Generic Name
- (5R,6S,7S,8S)-5-hydroxymethyl-6,7,8-trihydroxy-tetrazolo[1,5-A]piperidine
- DrugBank Accession Number
- DB02294
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 202.168
Monoisotopic: 202.070204828 - Chemical Formula
- C6H10N4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-galactosidase Not Available Escherichia coli (strain K12) - 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 tetrazoles. These are organic compounds containing a tetrazole ring, which is a five-member aromatic heterocycle made up of four nitrogen atoms and a one carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Tetrazoles
- Direct Parent
- Tetrazoles
- Alternative Parents
- Heteroaromatic compounds / Secondary alcohols / Polyols / Azacyclic compounds / Primary alcohols / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Polyol
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- tetrazolopyridine (CHEBI:42931)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UCJXQRFJERKPOZ-MGCNEYSASA-N
- InChI
- InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1
- IUPAC Name
- (5R,6S,7S,8S)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol
- SMILES
- [H][C@]1(O)C2=NN=NN2[C@]([H])(CO)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288483
- PubChem Substance
- 46507507
- ChemSpider
- 4450657
- ZINC
- ZINC000033821340
- PDBe Ligand
- GTZ
- PDB Entries
- 1jz6 / 3vd7
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 47.8 mg/mL ALOGPS logP -2.1 ALOGPS logP -3.2 Chemaxon logS -0.63 ALOGPS pKa (Strongest Acidic) 12.02 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.52 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 55.34 m3·mol-1 Chemaxon Polarizability 17.42 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.957 Blood Brain Barrier - 0.5241 Caco-2 permeable - 0.6522 P-glycoprotein substrate Non-substrate 0.5446 P-glycoprotein inhibitor I Non-inhibitor 0.9693 P-glycoprotein inhibitor II Non-inhibitor 0.986 Renal organic cation transporter Non-inhibitor 0.8297 CYP450 2C9 substrate Non-substrate 0.7847 CYP450 2D6 substrate Non-substrate 0.8174 CYP450 3A4 substrate Non-substrate 0.6113 CYP450 1A2 substrate Non-inhibitor 0.8302 CYP450 2C9 inhibitor Non-inhibitor 0.891 CYP450 2D6 inhibitor Non-inhibitor 0.9135 CYP450 2C19 inhibitor Non-inhibitor 0.9135 CYP450 3A4 inhibitor Non-inhibitor 0.9611 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9763 Ames test Non AMES toxic 0.5309 Carcinogenicity Non-carcinogens 0.9335 Biodegradation Not ready biodegradable 0.9006 Rat acute toxicity 2.2317 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9079 hERG inhibition (predictor II) Non-inhibitor 0.9274
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-4900000000-f4b15627bd7f21667258 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-e0c10bedf384bed4683b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0980000000-48676b66898aa4486a56 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0590000000-4607c63c9fe7382d41a9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-84bd95595ca797a93104 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9500000000-b44c3137a83dc5f54e31 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9700000000-288fdacd06bc49633dd3 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]- 137.77315 predictedDeepCCS 1.0 (2019) [M+H]+ 140.16872 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.02657 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-galactosidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Not Available
- Gene Name
- lacZ
- Uniprot ID
- P00722
- Uniprot Name
- Beta-galactosidase
- Molecular Weight
- 116482.045 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14