8,9,10-trihydroxy-7-hydroxymethyl-3-methyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione
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Identification
- Generic Name
- 8,9,10-trihydroxy-7-hydroxymethyl-3-methyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione
- DrugBank Accession Number
- DB03479
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 262.2167
Monoisotopic: 262.080100812 - Chemical Formula
- C9H14N2O7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 / N-acyl ureas / Monosaccharides / Oxanes / Dicarboximides / Secondary alcohols / Polyols / Oxacyclic compounds / Azacyclic compounds show 6 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 17 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
- RIUIMUSXAGXXON-FMTWGGRWSA-N
- InChI
- InChI=1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9+/m1/s1
- IUPAC Name
- (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-3-methyl-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
- SMILES
- CN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445720
- PubChem Substance
- 46505966
- ChemSpider
- 393275
- ChEMBL
- CHEMBL593791
- ZINC
- ZINC000006437689
- PDBe Ligand
- GL7
- PDB Entries
- 1fty
Clinical Trials
- Clinical Trials
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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 334.0 mg/mL ALOGPS logP -2.1 ALOGPS logP -3.1 Chemaxon logS 0.11 ALOGPS pKa (Strongest Acidic) 9.73 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 139.56 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 53.86 m3·mol-1 Chemaxon Polarizability 23.15 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 - 0.7551 Blood Brain Barrier - 0.7699 Caco-2 permeable - 0.7647 P-glycoprotein substrate Non-substrate 0.5062 P-glycoprotein inhibitor I Non-inhibitor 0.8948 P-glycoprotein inhibitor II Non-inhibitor 0.9814 Renal organic cation transporter Non-inhibitor 0.9377 CYP450 2C9 substrate Non-substrate 0.7866 CYP450 2D6 substrate Non-substrate 0.8572 CYP450 3A4 substrate Non-substrate 0.5822 CYP450 1A2 substrate Non-inhibitor 0.9174 CYP450 2C9 inhibitor Non-inhibitor 0.9465 CYP450 2D6 inhibitor Non-inhibitor 0.9448 CYP450 2C19 inhibitor Non-inhibitor 0.9158 CYP450 3A4 inhibitor Non-inhibitor 0.9914 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9956 Ames test Non AMES toxic 0.6673 Carcinogenicity Non-carcinogens 0.9421 Biodegradation Ready biodegradable 0.6707 Rat acute toxicity 1.9730 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9677 hERG inhibition (predictor II) Non-inhibitor 0.9302
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pcc-9230000000-5c861cdd8faab1bd7f6b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-53dd1396b9ba9bc5dd3d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-ff1a24c08145c352cada Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-0970000000-5befd413a4b04ea91f04 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1910000000-2ea5ff8ca6eadb6a6f8b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03y0-2900000000-7445bf42cefb1b7ef67c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9630000000-84be96dee88aac758a9f 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]- 153.0363 predictedDeepCCS 1.0 (2019) [M+H]+ 155.50871 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.13826 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Allosteric enzyme that catalyzes the rate-limiting step in glycogen catabolism, the phosphorolytic cleavage of glycogen to produce glucose-1-phosphate, and plays a central role in maintaining cellular and organismal glucose homeostasis
- Specific Function
- glycogen phosphorylase activity
- 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 June 12, 2020 16:52