NAV

Methylumbelliferyl chitotriose

Identification

Generic Name
Methylumbelliferyl chitotriose
DrugBank Accession Number
DB04268
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 785.7463
Monoisotopic: 785.285461715
Chemical Formula
C34H47N3O18
Synonyms
  • Methyl-umbellifertl-N-acetyl-chitotriose
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozyme CNot 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
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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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Oligosaccharides
Alternative Parents
Coumarin glycosides / N-acyl-alpha-hexosamines / 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 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BNYGKUQXGBVTRE-ITRNKESMSA-N
InChI
InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+/m1/s1
IUPAC Name
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)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](O[C@@H]3[C@@H](CO)O[C@H](OC4=CC5=C(C=C4)C(C)=CC(=O)O5)[C@H](N([H])C(C)=O)[C@H]3O)[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
PubChem Compound
5289535
PubChem Substance
46507843
ChemSpider
4451481
ZINC
ZINC000098209497
PDBe Ligand
UMG
PDB Entries
1bb6

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 Solubility8.29 mg/mLALOGPS
logP-1ALOGPS
logP-4.9Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)11.61Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count17Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area310.59 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity178.09 m3·mol-1Chemaxon
Polarizability77.71 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9068
Blood Brain Barrier-0.9838
Caco-2 permeable-0.842
P-glycoprotein substrateSubstrate0.5705
P-glycoprotein inhibitor INon-inhibitor0.7945
P-glycoprotein inhibitor IINon-inhibitor0.8362
Renal organic cation transporterNon-inhibitor0.9544
CYP450 2C9 substrateNon-substrate0.7342
CYP450 2D6 substrateNon-substrate0.8519
CYP450 3A4 substrateSubstrate0.5294
CYP450 1A2 substrateNon-inhibitor0.9199
CYP450 2C9 inhibitorNon-inhibitor0.8981
CYP450 2D6 inhibitorNon-inhibitor0.9323
CYP450 2C19 inhibitorNon-inhibitor0.9001
CYP450 3A4 inhibitorNon-inhibitor0.9104
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7708
Ames testNon AMES toxic0.6626
CarcinogenicityNon-carcinogens0.9281
BiodegradationNot ready biodegradable0.9461
Rat acute toxicity2.1607 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9832
hERG inhibition (predictor II)Non-inhibitor0.6931
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ku-0110000900-b3155046dd3902c81318
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0100001900-68f4f9239b554df5b7ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fri-1361414900-0e019c42b08a67625f5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0021012900-b9dbf2b7021d32322079
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1932000200-d8cd703b279aaab0c348
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-005c-4901001600-45e226fce7cbe3771049
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-255.55272
predicted
DeepCCS 1.0 (2019)
[M+H]+257.27643
predicted
DeepCCS 1.0 (2019)
[M+Na]+263.85202
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lysozyme 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52