NAV

Namn

Identification

Generic Name
Namn
DrugBank Accession Number
DB02382
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 335.2039
Monoisotopic: 335.040617563
Chemical Formula
C11H14NO9P
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)
UNicotinate-nucleotide pyrophosphorylase [carboxylating] Not Available Mycobacterium tuberculosis
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

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 nicotinic acid nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyridine nucleotides
Sub Class
Nicotinic acid nucleotides
Direct Parent
Nicotinic acid nucleotides
Alternative Parents
Pentose phosphates/Glycosylamines/Monosaccharide phosphates/Pyridinecarboxylic acids/Alkaloids and derivatives/Monoalkyl phosphates/Pyridinium derivatives/Vinylogous amides/Tetrahydrofurans/Heteroaromatic compounds
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Substituents
1,2-diol/Alcohol/Alkaloid or derivatives/Alkyl phosphate/Aromatic heteromonocyclic compound/Azacycle/Carboxylic acid/Carboxylic acid derivative/Carboxylic acid salt/Glycosyl compound
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JOUIQRNQJGXQDC-ZYUZMQFOSA-N
InChI
InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
IUPAC Name
3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium
SMILES
[H][C@]1(COP(O)([O-])=O)O[C@@]([H])([N+]2=CC=CC(=C2)C(O)=O)[C@]([H])(O)[C@]1([H])O

References

一般References
Not Available
PubChem Compound
5288991
PubChem Substance
46509123
ChemSpider
108821
PDBe Ligand
NCN
Wikipedia
Nicotinamide_mononucleotide
PDB Entries
1l4f/1l4g/1l4h/1l4k/1l4l/1l4m/1l5o/1qpn/1ytk/1yum…
show 9 more

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 4.61 mg/mL ALOGPS
logP -0.93 ALOGPS
logP -5.4 Chemaxon
logS -1.9 ALOGPS
pKa (Strongest Acidic) 1.2 Chemaxon
pKa (Strongest Basic) -3.7 Chemaxon
Physiological Charge -2 Chemaxon
Hydrogen Acceptor Count 8 Chemaxon
Hydrogen Donor Count 4 Chemaxon
Polar Surface Area 160.46 Å2 Chemaxon
Rotatable Bond Count 5 Chemaxon
Refractivity 68.76 m3·mol-1 Chemaxon
Polarizability 28.49 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 - 0.9891
Blood Brain Barrier + 0.6925
Caco-2 permeable - 0.7354
P-glycoprotein substrate Non-substrate 0.8668
P-glycoprotein inhibitor I Non-inhibitor 0.9144
P-glycoprotein inhibitor II Non-inhibitor 0.9457
Renal organic cation transporter Non-inhibitor 0.949
CYP450 2C9 substrate Non-substrate 0.822
CYP450 2D6 substrate Non-substrate 0.8419
CYP450 3A4 substrate Non-substrate 0.5151
CYP450 1A2 substrate Non-inhibitor 0.8441
CYP450 2C9 inhibitor Non-inhibitor 0.8746
CYP450 2D6 inhibitor Non-inhibitor 0.8844
CYP450 2C19 inhibitor Non-inhibitor 0.8466
CYP450 3A4 inhibitor Non-inhibitor 0.9811
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9569
Ames test Non AMES toxic 0.7666
致癌性 Non-carcinogens 0.9306
Biodegradation Ready biodegradable 0.8053
Rat acute toxicity 2.4495 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9728
hERG inhibition (predictor II) Non-inhibitor 0.8427
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
LC-MS/MS Spectrum - LC-ESI-QTOF , negative LC-MS/MS splash10-004m-9130000000-67a86a9926b9f150a08c
LC-MS/MS Spectrum - LC-ESI-QTOF , positive LC-MS/MS splash10-00di-4900000000-fb7c9b4775b95d27c40c

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,霍普金斯艾尔:有多少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]
Details 2.Nicotinate-nucleotide pyrophosphorylase [carboxylating]
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Involved in the catabolism of quinolinic acid (QA).
Specific Function
Nicotinate-nucleotide diphosphorylase (carboxylating) activity
Gene Name
nadC
Uniprot ID
P9WJJ7
Uniprot Name
Nicotinate-nucleotide pyrophosphorylase [carboxylating]
分子量
29950.79 Da
References
  1. Overington JP, Al-Lazikani B,霍普金斯艾尔:有多少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 July 02, 2020 13:15