Identification

Generic Name
Xylose-Derived Imidazole
DrugBank Accession Number
DB02374
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 170.1659
Monoisotopic: 170.069142196
Chemical Formula
C7H10N2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UExoglucanase/xylanaseNot AvailableCellulomonas fimi
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 imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyridines
Sub Class
Not Available
Direct Parent
Imidazopyridines
Alternative Parents
N-substituted imidazoles / Heteroaromatic compounds / Secondary alcohols / Polyols / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyridine / N-substituted imidazole / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QMHSBFMMOLGPGR-NGJCXOISSA-N
InChI
InChI=1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m1/s1
IUPAC Name
(6R,7S,8S)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol
SMILES
[H][C@@]1(O)CN2C=CN=C2[C@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
445615
PubChem Substance
46506871
ChemSpider
393204
PDBe Ligand
XIM
PDB Entries
1fhd

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 Solubility25.1 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.8ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)12.33ChemAxon
pKa (Strongest Basic)5.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.51 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.75 m3·mol-1ChemAxon
Polarizability16.15 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9546
Blood Brain Barrier+0.7038
Caco-2 permeable-0.5935
P-glycoprotein substrateSubstrate0.5819
P-glycoprotein inhibitor INon-inhibitor0.9436
P-glycoprotein inhibitor IINon-inhibitor0.9813
Renal organic cation transporterNon-inhibitor0.869
CYP450 2C9 substrateNon-substrate0.855
CYP450 2D6 substrateNon-substrate0.7541
CYP450 3A4 substrateNon-substrate0.6617
CYP450 1A2 substrateNon-inhibitor0.8292
CYP450 2C9 inhibitorNon-inhibitor0.9486
CYP450 2D6 inhibitorNon-inhibitor0.8746
CYP450 2C19 inhibitorNon-inhibitor0.9016
CYP450 3A4 inhibitorNon-inhibitor0.9953
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9718
Ames testNon AMES toxic0.6809
CarcinogenicityNon-carcinogens0.9554
BiodegradationNot ready biodegradable0.9797
Rat acute toxicity2.3815 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9684
hERG inhibition (predictor II)Non-inhibitor0.8885
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

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Kind
Protein
Organism
Cellulomonas fimi
Pharmacological action
Unknown
General Function
Polysaccharide binding
Specific Function
Hydrolyzes both cellulose and xylan. Has also weak endoglucanase activity.The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases ...
Gene Name
cex
Uniprot ID
P07986
Uniprot Name
Exoglucanase/xylanase
Molecular Weight
51290.845 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 July 02, 2020 13:15