Dichlororibofuranosylbenzimidazole

Identification

Name
Dichlororibofuranosylbenzimidazole
Accession Number
DB08473
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 319.141
Monoisotopic: 318.017412296
Chemical Formula
C12H12Cl2N2O4
Synonyms
  • 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot 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
Learn about our commercial Adverse Effects data.
Learn More
Toxicity
Not Available
Affected organisms
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

Products

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

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
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

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 Solubility2.59 mg/mLALOGPS
logP1.01ALOGPS
logP0.91ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)5.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.74 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity71.17 m3·mol-1ChemAxon
Polarizability29.31 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8521
Blood Brain Barrier+0.7662
Caco-2 permeable-0.7363
P-glycoprotein substrateNon-substrate0.7057
P-glycoprotein inhibitor INon-inhibitor0.9658
P-glycoprotein inhibitor IINon-inhibitor0.8682
Renal organic cation transporterNon-inhibitor0.917
CYP450 2C9 substrateNon-substrate0.779
CYP450 2D6 substrateNon-substrate0.8211
CYP450 3A4 substrateNon-substrate0.5503
CYP450 1A2 substrateNon-inhibitor0.6701
CYP450 2C9 inhibitorNon-inhibitor0.8947
CYP450 2D6 inhibitorNon-inhibitor0.8911
CYP450 2C19 inhibitorNon-inhibitor0.8823
CYP450 3A4 inhibitorNon-inhibitor0.9101
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.812
Ames testNon AMES toxic0.7992
CarcinogenicityNon-carcinogens0.8833
BiodegradationNot ready biodegradable0.9563
Rat acute toxicity2.3006 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9816
hERG inhibition (predictor II)Non-inhibitor0.658
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
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-2900000000-596050b8e4ccf6693337

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on June 12, 2020 10:52

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates