Identification
- Generic Name
- N-(Benzoylcarbamoyl)-beta-D-glucopyranosylamine
- DrugBank Accession Number
- DB04295
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(Benzoylcarbamoyl)-beta-D-glucopyranosylamine (DB04295)
- Weight
- Average: 326.3019
Monoisotopic: 326.11140094 - Chemical Formula
- C14H18N2O7
- Synonyms
- N-benzoyl-N'-beta-D-glucopyranosyl urea
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Hexoses
- Alternative Parents
- Benzoic acids and derivatives / Benzoyl derivatives / Oxanes / Ureas / Secondary alcohols / Polyols / Oxacyclic compounds / Carboxylic acids and derivatives / Primary alcohols / Organopnictogen compounds show 4 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Hexose monosaccharide / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JSBCZGSPFATCOV-BZNQNGANSA-N
- InChI
- InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1
- IUPAC Name
- 1-benzoyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
- SMILES
- [H]N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N([H])C(=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446600
- PubChem Substance
- 46507569
- ChemSpider
- 393917
- BindingDB
- 50263771
- ChEMBL
- CHEMBL489799
- ZINC
- ZINC000006578607
- PDBe Ligand
- BZD
- PDB Entries
- 1k06 / 1k08 / 2qnb
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 22.4 mg/mL ALOGPS logP -1.1 ALOGPS logP -1.7 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 10.37 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 148.35 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 75.94 m3·mol-1 Chemaxon Polarizability 31.67 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 - 0.776 Blood Brain Barrier - 0.575 Caco-2 permeable - 0.7748 P-glycoprotein substrate Non-substrate 0.5939 P-glycoprotein inhibitor I Non-inhibitor 0.7693 P-glycoprotein inhibitor II Non-inhibitor 0.8971 Renal organic cation transporter Non-inhibitor 0.931 CYP450 2C9 substrate Non-substrate 0.5841 CYP450 2D6 substrate Non-substrate 0.8296 CYP450 3A4 substrate Non-substrate 0.6557 CYP450 1A2 substrate Non-inhibitor 0.8908 CYP450 2C9 inhibitor Non-inhibitor 0.8916 CYP450 2D6 inhibitor Non-inhibitor 0.937 CYP450 2C19 inhibitor Non-inhibitor 0.8484 CYP450 3A4 inhibitor Non-inhibitor 0.936 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9482 Ames test Non AMES toxic 0.5997 Carcinogenicity Non-carcinogens 0.9482 Biodegradation Ready biodegradable 0.8267 Rat acute toxicity 1.9369 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9591 hERG inhibition (predictor II) Non-inhibitor 0.8996
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 June 12, 2020 16:52