N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine
Identification
- Name
- N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine
- Accession Number
- DB03013
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine (DB03013)
- Weight
- Average: 424.4003
Monoisotopic: 424.169309748 - Chemical Formula
- C16H28N2O11
- Synonyms
- Chitodextrin
- β-D-GlcNAc-(1→4)-β-D-GlcNAc
- β-D-GlcpNAc-(1→4)-β-D-GlcpNAc
- βGlcNAc(1→4)βGlcNAc
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UChitobiase Not Available Serratia marcescens ULysozyme C Not Available Humans UBeta-1,4-galactosyltransferase 1 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Acylaminosugars
- Alternative Parents
- N-acyl-alpha-hexosamines / Disaccharides / O-glycosyl compounds / Oxanes / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Hemiacetals / Oxacyclic compounds / Acetals show 6 more
- Substituents
- Acetal / Acetamide / Acylaminosugar / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Disaccharide / Glycosyl compound show 14 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- N,N'-diacetylchitobiose (CHEBI:50670)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 35061-50-8
- InChI Key
- CDOJPCSDOXYJJF-KSKNGZLJSA-N
- InChI
- InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1
- IUPAC Name
- N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- SMILES
- CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 439326
- PubChem Substance
- 46505382
- ChemSpider
- 388457
- ChEBI
- 50670
- ChEMBL
- CHEMBL467754
- ZINC
- ZINC000004095478
- PDBe Ligand
- CBS
- PDB Entries
- 1c7s / 1c7t / 1ljn / 1qbb / 1tw5 / 1zu0 / 2bs7 / 2hrg / 2hrh / 2qt6 … show 4 more
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 111.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -5.3 ChemAxon logS -0.58 ALOGPS pKa (Strongest Acidic) 11.5 ChemAxon pKa (Strongest Basic) -3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 11 ChemAxon Hydrogen Donor Count 8 ChemAxon Polar Surface Area 207.27 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 90.54 m3·mol-1 ChemAxon Polarizability 40.86 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 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 - 0.9707 Blood Brain Barrier - 0.9721 Caco-2 permeable - 0.818 P-glycoprotein substrate Non-substrate 0.5653 P-glycoprotein inhibitor I Non-inhibitor 0.6413 P-glycoprotein inhibitor II Non-inhibitor 0.8605 Renal organic cation transporter Non-inhibitor 0.9414 CYP450 2C9 substrate Non-substrate 0.7545 CYP450 2D6 substrate Non-substrate 0.8713 CYP450 3A4 substrate Non-substrate 0.5509 CYP450 1A2 substrate Non-inhibitor 0.9606 CYP450 2C9 inhibitor Non-inhibitor 0.9241 CYP450 2D6 inhibitor Non-inhibitor 0.9411 CYP450 2C19 inhibitor Non-inhibitor 0.9247 CYP450 3A4 inhibitor Non-inhibitor 0.9183 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8784 Ames test Non AMES toxic 0.7959 Carcinogenicity Non-carcinogens 0.9466 Biodegradation Not ready biodegradable 0.8241 Rat acute toxicity 1.7961 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9928 hERG inhibition (predictor II) Non-inhibitor 0.8337
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- Serratia marcescens
- Pharmacological action
- Unknown
- General Function
- Polysaccharide binding
- Specific Function
- Digests the beta-1,4-glycosidic bonds in N-acetylglucosamine (GlcNAc) oligomers (mainly dimers).
- Gene Name
- chb
- Uniprot ID
- Q54468
- Uniprot Name
- Chitobiase
- Molecular Weight
- 98547.55 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. [PubMed:17139284]
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
- Gene Name
- LYZ
- Uniprot ID
- P61626
- Uniprot Name
- Lysozyme C
- Molecular Weight
- 16536.885 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. [PubMed:17139284]
- 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]
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Udp-galactosyltransferase activity
- Specific Function
- The Golgi complex form catalyzes the production of lactose in the lactating mammary gland and could also be responsible for the synthesis of complex-type N-linked oligosaccharides in many glycoprot...
- Gene Name
- B4GALT1
- Uniprot ID
- P15291
- Uniprot Name
- Beta-1,4-galactosyltransferase 1
- Molecular Weight
- 43919.895 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. [PubMed:17139284]
- 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]
- 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 13:24 / Updated on June 12, 2020 16:52