N-(Benzoylcarbamoyl)-beta-D-glucopyranosylamine

Identification

Name
N-(Benzoylcarbamoyl)-beta-D-glucopyranosylamine
Accession Number
DB04295
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 326.3019
Monoisotopic: 326.11140094
Chemical Formula
C14H18N2O7
Synonyms
  • N-benzoyl-N'-beta-D-glucopyranosyl urea

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle formNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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
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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

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([[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)C(=O)N([H])C(=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
446600
PubChem Substance
46507569
ChemSpider
393917
BindingDB
50263771
ChEMBL
CHEMBL489799
ZINC
ZINC000006578607
PDBe Ligand
BZD
PDB Entries
1k06 / 1k08 / 2qnb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility22.4 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.7ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.37ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.35 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.94 m3·mol-1ChemAxon
Polarizability31.67 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.776
Blood Brain Barrier-0.575
Caco-2 permeable-0.7748
P-glycoprotein substrateNon-substrate0.5939
P-glycoprotein inhibitor INon-inhibitor0.7693
P-glycoprotein inhibitor IINon-inhibitor0.8971
Renal organic cation transporterNon-inhibitor0.931
CYP450 2C9 substrateNon-substrate0.5841
CYP450 2D6 substrateNon-substrate0.8296
CYP450 3A4 substrateNon-substrate0.6557
CYP450 1A2 substrateNon-inhibitor0.8908
CYP450 2C9 inhibitorNon-inhibitor0.8916
CYP450 2D6 inhibitorNon-inhibitor0.937
CYP450 2C19 inhibitorNon-inhibitor0.8484
CYP450 3A4 inhibitorNon-inhibitor0.936
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9482
Ames testNon AMES toxic0.5997
CarcinogenicityNon-carcinogens0.9482
BiodegradationReady biodegradable0.8267
Rat acute toxicity1.9369 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9591
hERG inhibition (predictor II)Non-inhibitor0.8996
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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