NAV

Nicotinamide adenine dinucleotide 3-pentanone adduct

Identification

Generic Name
Nicotinamide adenine dinucleotide 3-pentanone adduct
DrugBank Accession Number
DB04421
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 747.5415
Monoisotopic: 747.166636509
Chemical Formula
C26H35N7O15P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
(5'->5')-dinucleotides
Sub Class
Not Available
Direct Parent
(5'->5')-dinucleotides
Alternative Parents
Purine nucleotide sugars / Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Nicotinamide nucleotides / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / 6-aminopurines / Nicotinamides
show 21 more
Substituents
(5'->5')-dinucleotide / 6-aminopurine / Alcohol / Aldehyde / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle
show 48 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BZJFKYRGSZWSLT-YLIVDTKOSA-N
InChI
InChI=1S/C26H35N7O15P2/c1-3-14(34)11(2)12-4-5-32(6-13(12)23(28)39)25-20(37)18(35)15(46-25)7-44-49(40,41)48-50(42,43)45-8-16-19(36)21(38)26(47-16)33-10-31-17-22(27)29-9-30-24(17)33/h4-6,9-11,15-16,18-21,25-26,35-38H,3,7-8H2,1-2H3,(H5-,27,28,29,30,39,40,41,42,43)/t11-,15+,16+,18+,19+,20+,21+,25+,26+/m0/s1
IUPAC Name
1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-[(2S)-3-oxopentan-2-yl]-1lambda5-pyridin-1-ylium
SMILES
CCC(=O)[C@@H](C)C1=C(C=[N+](C=C1)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O)C(N)=O

References

General References
Not Available
PubChem Compound
131704281
PubChem Substance
46506591
ChemSpider
16744125
PDBe Ligand
NAQ
PDB Entries
1b16

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 Solubility1.75 mg/mLALOGPS
logP-0.51ALOGPS
logP-8.8Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.85Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area338.16 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity164.94 m3·mol-1Chemaxon
Polarizability66.72 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8281
Blood Brain Barrier+0.5411
Caco-2 permeable-0.6968
P-glycoprotein substrateSubstrate0.6225
P-glycoprotein inhibitor INon-inhibitor0.8671
P-glycoprotein inhibitor IINon-inhibitor0.9812
Renal organic cation transporterNon-inhibitor0.9577
CYP450 2C9 substrateNon-substrate0.8383
CYP450 2D6 substrateNon-substrate0.835
CYP450 3A4 substrateSubstrate0.5206
CYP450 1A2 substrateNon-inhibitor0.8115
CYP450 2C9 inhibitorNon-inhibitor0.8708
CYP450 2D6 inhibitorNon-inhibitor0.8323
CYP450 2C19 inhibitorNon-inhibitor0.8645
CYP450 3A4 inhibitorNon-inhibitor0.8563
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9156
Ames testNon AMES toxic0.7997
CarcinogenicityNon-carcinogens0.874
BiodegradationNot ready biodegradable0.9802
Rat acute toxicity2.6461 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9858
hERG inhibition (predictor II)Non-inhibitor0.6195
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-226.82112
predicted
DeepCCS 1.0 (2019)
[M+H]+228.47456
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.63141
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52