Identification
- Generic Name
- 3,8,9,10-tetrahydroxy-7-hydroxymethyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione
- DrugBank Accession Number
- DB02447
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3,8,9,10-tetrahydroxy-7-hydroxymethyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione (DB02447)
- Weight
- Average: 264.1895
Monoisotopic: 264.05936537 - Chemical Formula
- C8H12N2O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle form 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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Hydantoins / Alpha amino acids and derivatives / Oxanes / Monosaccharides / Dicarboximides / Secondary alcohols / Hydroxamic acids / Organic carbonic acids and derivatives / Oxacyclic compounds / Azacyclic compounds show 7 more
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Alpha-amino acid or derivatives / Azacycle / C-glycosyl compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Dicarboximide / Hydantoin show 15 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IHDZZZHACPJCFJ-WWHASAIZSA-N
- InChI
- InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8+/m1/s1
- IUPAC Name
- (5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
- SMILES
- [H]N1C(=O)N(O)C(=O)[C@]11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445718
- PubChem Substance
- 46508685
- ChemSpider
- 393273
- ChEMBL
- CHEMBL611940
- ZINC
- ZINC000003833816
- PDBe Ligand
- GL5
- PDB Entries
- 1ftw
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 262.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -3.3 Chemaxon logS 0 ALOGPS pKa (Strongest Acidic) 7.31 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 159.79 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 50.73 m3·mol-1 Chemaxon Polarizability 21.99 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5554 Blood Brain Barrier + 0.5828 Caco-2 permeable - 0.6948 P-glycoprotein substrate Non-substrate 0.6659 P-glycoprotein inhibitor I Non-inhibitor 0.8825 P-glycoprotein inhibitor II Non-inhibitor 0.9912 Renal organic cation transporter Non-inhibitor 0.9556 CYP450 2C9 substrate Non-substrate 0.8186 CYP450 2D6 substrate Non-substrate 0.834 CYP450 3A4 substrate Non-substrate 0.5678 CYP450 1A2 substrate Non-inhibitor 0.8619 CYP450 2C9 inhibitor Non-inhibitor 0.8952 CYP450 2D6 inhibitor Non-inhibitor 0.9193 CYP450 2C19 inhibitor Non-inhibitor 0.8664 CYP450 3A4 inhibitor Non-inhibitor 0.9541 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9889 Ames test AMES toxic 0.5535 Carcinogenicity Non-carcinogens 0.9148 Biodegradation Ready biodegradable 0.7692 Rat acute toxicity 2.2616 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.962 hERG inhibition (predictor II) Non-inhibitor 0.8945
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 July 02, 2020 13:16