4-methyl-umbelliferyl-N-acetyl-chitobiose
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Identification
- Generic Name
- 4-methyl-umbelliferyl-N-acetyl-chitobiose
- DrugBank Accession Number
- DB02759
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 582.5538
Monoisotopic: 582.206089184 - Chemical Formula
- C26H34N2O13
- Synonyms
- 4-methylumbelliferyl-N,N-diacetylchitobioside
- 4-Mudacb
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULysozyme C 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 coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Coumarin glycosides
- Direct Parent
- Coumarin glycosides
- Alternative Parents
- N-acyl-alpha-hexosamines / Disaccharides / O-glycosyl compounds / 1-benzopyrans / Pyranones and derivatives / Oxanes / Benzenoids / Acetamides / Heteroaromatic compounds / Secondary alcohols show 10 more
- Substituents
- 1-benzopyran / Acetal / Acetamide / Alcohol / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SYW68VG2T6
- CAS number
- 53643-12-2
- InChI Key
- UPSFMJHZUCSEHU-JYGUBCOQSA-N
- InChI
- InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1
- IUPAC Name
- N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- SMILES
- [H]N([C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3=CC4=C(C=C3)C(C)=CC(=O)O4)[C@H](N([H])C(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 171284
- PubChem Substance
- 46507800
- ChemSpider
- 149747
- ZINC
- ZINC000015288235
- PDBe Ligand
- GUM
- PDB Entries
- 1bb7
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 5.55 mg/mL ALOGPS logP -0.81 ALOGPS logP -2.8 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 11.75 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 222.57 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 134.57 m3·mol-1 Chemaxon Polarizability 57.83 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9068 Blood Brain Barrier - 0.9838 Caco-2 permeable - 0.842 P-glycoprotein substrate Substrate 0.5705 P-glycoprotein inhibitor I Non-inhibitor 0.7945 P-glycoprotein inhibitor II Non-inhibitor 0.8362 Renal organic cation transporter Non-inhibitor 0.9544 CYP450 2C9 substrate Non-substrate 0.7342 CYP450 2D6 substrate Non-substrate 0.8519 CYP450 3A4 substrate Substrate 0.5294 CYP450 1A2 substrate Non-inhibitor 0.9199 CYP450 2C9 inhibitor Non-inhibitor 0.8981 CYP450 2D6 inhibitor Non-inhibitor 0.9323 CYP450 2C19 inhibitor Non-inhibitor 0.9001 CYP450 3A4 inhibitor Non-inhibitor 0.9104 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7708 Ames test Non AMES toxic 0.6626 Carcinogenicity Non-carcinogens 0.9281 Biodegradation Not ready biodegradable 0.9461 Rat acute toxicity 2.1607 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9832 hERG inhibition (predictor II) Non-inhibitor 0.6931
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 232.5627677 predictedDarkChem Lite v0.1.0 [M-H]- 220.0608 predictedDeepCCS 1.0 (2019) [M+H]+ 231.9672677 predictedDarkChem Lite v0.1.0 [M+H]+ 222.11186 predictedDeepCCS 1.0 (2019) [M+Na]+ 232.5368677 predictedDarkChem Lite v0.1.0 [M+Na]+ 228.55544 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLysozyme C
- 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. [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