NAV

Imidazole-Derived Cellobiose

Identification

Generic Name
Imidazole-Derived Cellobiose
DrugBank Accession Number
DB02017
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 362.3325
Monoisotopic: 362.132530312
Chemical Formula
C14H22N2O9
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEndoglucanase 5ANot AvailableBacillus agaradhaerens
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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
O-glycosyl compounds
Alternative Parents
Hexoses / Imidazopyridines / Oxanes / N-substituted imidazoles / Heteroaromatic compounds / Secondary alcohols / Polyols / Oxacyclic compounds / Azacyclic compounds / Acetals
show 4 more
Substituents
Acetal / Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hexose monosaccharide / Hydrocarbon derivative / Imidazole / Imidazopyridine
show 12 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
CSXOUJBOYXGFCL-OFKZETBZSA-N
InChI
InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)N3C=CN=C3[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
657137
PubChem Substance
46509160
ChemSpider
571328
ZINC
ZINC000032307676
PDBe Ligand
IDC
PDB Entries
1z3w / 2oyl / 8a3h

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 Solubility38.6 mg/mLALOGPS
logP-2.7ALOGPS
logP-4.2Chemaxon
logS-0.97ALOGPS
pKa (Strongest Acidic)11.97Chemaxon
pKa (Strongest Basic)5.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area177.89 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity78.13 m3·mol-1Chemaxon
Polarizability33.51 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6408
Blood Brain Barrier-0.6191
Caco-2 permeable-0.7001
P-glycoprotein substrateSubstrate0.5972
P-glycoprotein inhibitor INon-inhibitor0.9175
P-glycoprotein inhibitor IINon-inhibitor0.9559
Renal organic cation transporterNon-inhibitor0.7132
CYP450 2C9 substrateNon-substrate0.8191
CYP450 2D6 substrateNon-substrate0.7781
CYP450 3A4 substrateNon-substrate0.6103
CYP450 1A2 substrateNon-inhibitor0.7217
CYP450 2C9 inhibitorNon-inhibitor0.8749
CYP450 2D6 inhibitorNon-inhibitor0.8582
CYP450 2C19 inhibitorNon-inhibitor0.8648
CYP450 3A4 inhibitorNon-inhibitor0.9352
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7276
Ames testNon AMES toxic0.7578
CarcinogenicityNon-carcinogens0.9546
BiodegradationNot ready biodegradable0.9758
Rat acute toxicity2.2951 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9377
hERG inhibition (predictor II)Non-inhibitor0.7791
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/MSsplash10-03di-0029000000-db6d335788c918a7dbd1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0629000000-9c2ba6ccb8988bb97939
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w30-0679000000-96ca163876c7db8deddd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fs-5629000000-1970d988ed2afab7cd54
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0j4i-3921000000-6699c9b599f951a7f3d0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-4900000000-6c88098482ac4bac6dfe
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.1628
predicted
DeepCCS 1.0 (2019)
[M+H]+169.09515
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.23482
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Endoglucanase 5A
Kind
Protein
Organism
Bacillus agaradhaerens
Pharmacological action
Unknown
General Function
Cellulase activity
Specific Function
Not Available
Gene Name
cel5A
Uniprot ID
O85465
Uniprot Name
Endoglucanase 5A
Molecular Weight
44701.845 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]

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