Dichlororibofuranosylbenzimidazole
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Identification
- Generic Name
- Dichlororibofuranosylbenzimidazole
- DrugBank Accession Number
- DB08473
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 319.141
Monoisotopic: 318.017412296 - Chemical Formula
- C12H12Cl2N2O4
- Synonyms
- 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase II subunit alpha 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 benzimidazole ribonucleosides and ribonucleotides. These are nucleosides with a structure that consists of an imidazole moiety of benzimidazole is N-linked to a ribose (or deoxyribose). Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Benzimidazole ribonucleosides and ribonucleotides
- Sub Class
- Not Available
- Direct Parent
- Benzimidazole ribonucleosides and ribonucleotides
- Alternative Parents
- Glycosylamines / Pentoses / Benzimidazoles / Aryl chlorides / N-substituted imidazoles / Benzenoids / Heteroaromatic compounds / Tetrahydrofurans / Secondary alcohols / Oxacyclic compounds show 6 more
- Substituents
- 1-ribofuranosylbenzimidazole / Alcohol / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Benzimidazole / Glycosyl compound show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8153319T3Q
- CAS number
- 53-85-0
- InChI Key
- XHSQDZXAVJRBMX-DDHJBXDOSA-N
- InChI
- InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
- IUPAC Name
- (2R,3R,4S,5R)-2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
- SMILES
- OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=CC(Cl)=C(Cl)C=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5894
- PubChem Substance
- 99444944
- ChemSpider
- 5683
- BindingDB
- 11324
- ChEMBL
- CHEMBL375530
- ZINC
- ZINC000003873418
- PDBe Ligand
- RFZ
- Wikipedia
- 5,6-Dichloro-1-beta-D-ribofuranosylbenzimidazole
- PDB Entries
- 3h30 / 3my1 / 3my5
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 2.59 mg/mL ALOGPS logP 1.01 ALOGPS logP 0.91 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 12.46 Chemaxon pKa (Strongest Basic) 5.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 87.74 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 71.17 m3·mol-1 Chemaxon Polarizability 29.31 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8521 Blood Brain Barrier + 0.7662 Caco-2 permeable - 0.7363 P-glycoprotein substrate Non-substrate 0.7057 P-glycoprotein inhibitor I Non-inhibitor 0.9658 P-glycoprotein inhibitor II Non-inhibitor 0.8682 Renal organic cation transporter Non-inhibitor 0.917 CYP450 2C9 substrate Non-substrate 0.779 CYP450 2D6 substrate Non-substrate 0.8211 CYP450 3A4 substrate Non-substrate 0.5503 CYP450 1A2 substrate Non-inhibitor 0.6701 CYP450 2C9 inhibitor Non-inhibitor 0.8947 CYP450 2D6 inhibitor Non-inhibitor 0.8911 CYP450 2C19 inhibitor Non-inhibitor 0.8823 CYP450 3A4 inhibitor Non-inhibitor 0.9101 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.812 Ames test Non AMES toxic 0.7992 Carcinogenicity Non-carcinogens 0.8833 Biodegradation Not ready biodegradable 0.9563 Rat acute toxicity 2.3006 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9816 hERG inhibition (predictor II) Non-inhibitor 0.658
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.05608 predictedDeepCCS 1.0 (2019) [M+H]+ 170.42374 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.10197 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase II subunit alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
- Gene Name
- CSNK2A1
- Uniprot ID
- P68400
- Uniprot Name
- Casein kinase II subunit alpha
- Molecular Weight
- 45143.25 Da
References
- 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 September 15, 2010 21:32 / Updated at June 12, 2020 16:52