Xylose-Derived Imidazole
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UExoglucanase/xylanase Not Available Cellulomonas 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
- 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
- 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
- External Links
- PDB Entries
- 1fhd
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 25.1 mg/mL ALOGPS logP -1.4 ALOGPS logP -1.8 Chemaxon logS -0.83 ALOGPS pKa (Strongest Acidic) 12.33 Chemaxon pKa (Strongest Basic) 5.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.51 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 39.75 m3·mol-1 Chemaxon Polarizability 16.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9546 Blood Brain Barrier + 0.7038 Caco-2 permeable - 0.5935 P-glycoprotein substrate Substrate 0.5819 P-glycoprotein inhibitor I Non-inhibitor 0.9436 P-glycoprotein inhibitor II Non-inhibitor 0.9813 Renal organic cation transporter Non-inhibitor 0.869 CYP450 2C9 substrate Non-substrate 0.855 CYP450 2D6 substrate Non-substrate 0.7541 CYP450 3A4 substrate Non-substrate 0.6617 CYP450 1A2 substrate Non-inhibitor 0.8292 CYP450 2C9 inhibitor Non-inhibitor 0.9486 CYP450 2D6 inhibitor Non-inhibitor 0.8746 CYP450 2C19 inhibitor Non-inhibitor 0.9016 CYP450 3A4 inhibitor Non-inhibitor 0.9953 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9718 Ames test Non AMES toxic 0.6809 Carcinogenicity Non-carcinogens 0.9554 Biodegradation Not ready biodegradable 0.9797 Rat acute toxicity 2.3815 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9684 hERG inhibition (predictor II) Non-inhibitor 0.8885
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-8900000000-2e86402dbced45eb53bb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-2fac85edfa1670b83077 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-aeed0577a8355b0e2d3f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uki-0900000000-be917aea5f2df996003d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ku5-9400000000-1ca005bf37b2b03c3377 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-5e0e453f90f4356c3737 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6s-9800000000-22bc303f7e624c7cbc58 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.80534 predictedDeepCCS 1.0 (2019) [M+H]+ 134.9882 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.25243 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsExoglucanase/xylanase
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15