Identification

Name
Namn
Accession Number
DB02382  (EXPT02312)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 335.2039
Monoisotopic: 335.040617563
Chemical Formula
C11H14NO9P
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]-1λ⁵-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferaseNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UNicotinate-nucleotide pyrophosphorylase [carboxylating]Not AvailableMycobacterium 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
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

References

General References
Not Available
External Links
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 6 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility4.61 mg/mLALOGPS
logP-0.93ALOGPS
logP-5.4ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area160.46 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.76 m3·mol-1ChemAxon
Polarizability28.49 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9891
Blood Brain Barrier+0.6925
Caco-2 permeable-0.7354
P-glycoprotein substrateNon-substrate0.8668
P-glycoprotein inhibitor INon-inhibitor0.9144
P-glycoprotein inhibitor IINon-inhibitor0.9457
Renal organic cation transporterNon-inhibitor0.949
CYP450 2C9 substrateNon-substrate0.822
CYP450 2D6 substrateNon-substrate0.8419
CYP450 3A4 substrateNon-substrate0.5151
CYP450 1A2 substrateNon-inhibitor0.8441
CYP450 2C9 inhibitorNon-inhibitor0.8746
CYP450 2D6 inhibitorNon-inhibitor0.8844
CYP450 2C19 inhibitorNon-inhibitor0.8466
CYP450 3A4 inhibitorNon-inhibitor0.9811
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9569
Ames testNon AMES toxic0.7666
CarcinogenicityNon-carcinogens0.9306
BiodegradationReady biodegradable0.8053
Rat acute toxicity2.4495 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9728
hERG inhibition (predictor II)Non-inhibitor0.8427
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
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004m-9130000000-67a86a9926b9f150a08c
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-4900000000-fb7c9b4775b95d27c40c

Taxonomy

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
show 13 more
Substituents
1,2-diol / Alcohol / Alkaloid or derivatives / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Glycosyl compound
show 30 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
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]
Molecular Weight
29950.79 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on July 02, 2020 07:15

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