NAV

Alpha-Ribazole-5'-Phosphate

Identification

Generic Name
Alpha-Ribazole-5'-Phosphate
DrugBank Accession Number
DB02030
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 358.2836
Monoisotopic: 358.092987484
Chemical Formula
C14H19N2O7P
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
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferaseNot AvailableSalmonella 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/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 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
show 7 more
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, dimethylbenzimidazole (CHEBI:16837)
Affected organisms
Not Available

Chemical Identifiers

UNII
TT4G266KJN
CAS number
Not Available
InChI Key
ZMRGXEJKZPRBPJ-SYQHCUMBSA-N
InChI
InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1
IUPAC Name
{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0003882
KEGG Compound
C04778
PubChem Compound
444941
PubChem Substance
46504584
ChemSpider
392720
ChEBI
16837
ZINC
ZINC000005930819
PDBe Ligand
RBZ
PDB Entries
1d0v / 1l4e / 4kqi / 6pu6

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 Solubility1.53 mg/mLALOGPS
logP-0.32ALOGPS
logP-1.5Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.22Chemaxon
pKa (Strongest Basic)5.81Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area134.27 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity82.52 m3·mol-1Chemaxon
Polarizability34.13 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7557
Blood Brain Barrier+0.7044
Caco-2 permeable-0.6934
P-glycoprotein substrateNon-substrate0.6109
P-glycoprotein inhibitor INon-inhibitor0.8768
P-glycoprotein inhibitor IINon-inhibitor0.9824
Renal organic cation transporterNon-inhibitor0.9494
CYP450 2C9 substrateNon-substrate0.7191
CYP450 2D6 substrateNon-substrate0.822
CYP450 3A4 substrateSubstrate0.5276
CYP450 1A2 substrateNon-inhibitor0.7581
CYP450 2C9 inhibitorNon-inhibitor0.8668
CYP450 2D6 inhibitorNon-inhibitor0.8579
CYP450 2C19 inhibitorNon-inhibitor0.839
CYP450 3A4 inhibitorNon-inhibitor0.9068
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8936
Ames testNon AMES toxic0.7882
CarcinogenicityNon-carcinogens0.8973
BiodegradationNot ready biodegradable0.9083
Rat acute toxicity2.0881 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9757
hERG inhibition (predictor II)Non-inhibitor0.7075
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/MSsplash10-0002-0924000000-ca83b2cabb6f848fb606
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1910000000-f1a785d3193f0d8ff5bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-047b40eca213cd9b3d4d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6s-7709000000-c0797f58260c9a1a6a6c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-8900000000-1229d2ae6136dbe43637
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-e3828a9e7ec68e9998b4

Targets

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Details1. 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
Molecular Weight
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