NAV

Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester

识别

Generic Name
Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester
DrugBank Accession Number
DB02819
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 344.257
Monoisotopic: 344.07733742
Chemical Formula
C13H17N2O7P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

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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 byClassyfire
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
Pentose phosphates/Glycosylamines/Monosaccharide phosphates/Benzimidazoles/Monoalkyl phosphates/N-substituted imidazoles/Benzenoids/Heteroaromatic compounds/Tetrahydrofurans/1,2-diols
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Substituents
1,2-diol/1-ribofuranosylbenzimidazole/Alcohol/Alkyl phosphate/Aromatic heteropolycyclic compound/Azacycle/Azole/Benzenoid/Benzimidazole/Glycosyl compound
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
ribose monophosphate, 1-ribosylbenzimidazole (CHEBI:45269)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HGUDFQQPANTQEU-LPWJVIDDSA-N
InChI
InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1
IUPAC Name
{[(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methyl-1H-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=C2C=CC(C)=C3)[C@]([H])(O)[C@]1([H])O

References

一般References
Not Available
PubChem Compound
446491
PubChem Substance
46504685
ChemSpider
393826
ZINC
ZINC000005892588
PDBe Ligand
RMB
PDB Entries
1jho

Clinical Trials

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Phase Status Purpose Conditions Count

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 1.82 mg/mL ALOGPS
logP -0.58 ALOGPS
logP -1.9 Chemaxon
logS -2.3 ALOGPS
pKa (Strongest Acidic) 1.22 Chemaxon
pKa (Strongest Basic) 5.66 Chemaxon
Physiological Charge -2 Chemaxon
Hydrogen Acceptor Count 7 Chemaxon
Hydrogen Donor Count 4 Chemaxon
Polar Surface Area 134.27 Å2 Chemaxon
Rotatable Bond Count 4 Chemaxon
Refractivity 77.48 m3·mol-1 Chemaxon
Polarizability 31.86 Å3 Chemaxon
Number of Rings 3 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 - 0.6431
Blood Brain Barrier + 0.7816
Caco-2 permeable - 0.7034
P-glycoprotein substrate Non-substrate 0.628
P-glycoprotein inhibitor I Non-inhibitor 0.8673
P-glycoprotein inhibitor II Non-inhibitor 0.9808
Renal organic cation transporter Non-inhibitor 0.9403
CYP450 2C9 substrate Non-substrate 0.6919
CYP450 2D6 substrate Non-substrate 0.8279
CYP450 3A4 substrate Non-substrate 0.5
CYP450 1A2 substrate Non-inhibitor 0.7946
CYP450 2C9 inhibitor Non-inhibitor 0.8839
CYP450 2D6 inhibitor Non-inhibitor 0.8676
CYP450 2C19 inhibitor Non-inhibitor 0.8616
CYP450 3A4 inhibitor Non-inhibitor 0.9507
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.903
Ames test Non AMES toxic 0.7873
Carcinogenicity Non-carcinogens 0.9083
Biodegradation Not ready biodegradable 0.8955
Rat acute toxicity 1.9347 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9558
hERG inhibition (predictor II) Non-inhibitor 0.7492
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Targets

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Details 1.Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
Specific Function
Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
Gene Name
cobT
Uniprot ID
Q05603
Uniprot Name
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
分子量
36612.305 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