NAV

Nicotinamide-adenine-dinucleotide-5-hydroxy-4-oxonorvaline

Identification

Generic Name
Nicotinamide-adenine-dinucleotide-5-hydroxy-4-oxonorvaline
DrugBank Accession Number
DB02349
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 809.5464
Monoisotopic: 809.15445438
Chemical Formula
C26H35N8O18P2
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 / 6-aminopurines / Organic pyrophosphates / Monosaccharide phosphates / L-alpha-amino acids
show 26 more
Substituents
(5'->5')-dinucleotide / 6-aminopurine / Acyloin / Alcohol / Alkyl phosphate / Alpha-amino acid / Alpha-amino acid or derivatives / Alpha-hydroxy ketone / Amine / Amino acid
show 58 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
RSVNLFPFYXGAGU-GIBQRGJUSA-O
InChI
InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13+,14+,16-,17+,18+,19+,20+,24+,25+/m0/s1
IUPAC Name
4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium
SMILES
[H]N([H])[C@@H](CC(=O)[C@@H](O)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=CN=C23)N([H])[H])[C@@H](O)[C@H]1O)C(=O)N([H])[H])C(O)=O

References

General References
Not Available
PubChem Compound
5289029
PubChem Substance
46506184
ChemSpider
4451080
ZINC
ZINC000098209226
PDBe Ligand
NHO
PDB Entries
1q7g

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 Solubility3.22 mg/mLALOGPS
logP-0.89ALOGPS
logP-15Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.8Chemaxon
pKa (Strongest Basic)8.67Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count20Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area418.88 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity172.08 m3·mol-1Chemaxon
Polarizability71.38 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9883
Blood Brain Barrier-0.6284
Caco-2 permeable-0.7137
P-glycoprotein substrateSubstrate0.5168
P-glycoprotein inhibitor INon-inhibitor0.9046
P-glycoprotein inhibitor IINon-inhibitor0.9692
Renal organic cation transporterNon-inhibitor0.9462
CYP450 2C9 substrateNon-substrate0.8299
CYP450 2D6 substrateNon-substrate0.8345
CYP450 3A4 substrateSubstrate0.5131
CYP450 1A2 substrateNon-inhibitor0.8692
CYP450 2C9 inhibitorNon-inhibitor0.8999
CYP450 2D6 inhibitorNon-inhibitor0.8677
CYP450 2C19 inhibitorNon-inhibitor0.8977
CYP450 3A4 inhibitorNon-inhibitor0.7535
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8879
Ames testNon AMES toxic0.8175
CarcinogenicityNon-carcinogens0.9079
BiodegradationNot ready biodegradable0.8094
Rat acute toxicity2.7788 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.983
hERG inhibition (predictor II)Non-inhibitor0.5878
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]-233.3767
predicted
DeepCCS 1.0 (2019)
[M+H]+235.02989
predicted
DeepCCS 1.0 (2019)
[M+Na]+241.18675
predicted
DeepCCS 1.0 (2019)

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