Deamido-Nad+

Identification

Generic Name
Deamido-Nad+
DrugBank Accession Number
DB04099
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 665.4178
Monoisotopic: 665.100962248
Chemical Formula
C21H27N6O15P2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNH(3)-dependent NAD(+) synthetaseNot AvailableEscherichia coli (strain K12)
UNH(3)-dependent NAD(+) synthetaseNot AvailableBacillus subtilis (strain 168)
UNicotinamide mononucleotide adenylyltransferase 1Not AvailableHumans
UNicotinate-nucleotide adenylyltransferaseNot AvailableBacillus subtilis (strain 168)
UNicotinamide mononucleotide adenylyltransferase 3Not AvailableHumans
UNH(3)-dependent NAD(+) synthetaseNot AvailableHelicobacter pylori (strain ATCC 700392 / 26695)
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 / Nicotinic acid nucleotides / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / 6-aminopurines / Pyridinecarboxylic acids
show 19 more
Substituents
(5'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle
show 44 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
nicotinic acid dinucleotide (CHEBI:18304)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SENPVEZBRZQVST-HISDBWNOSA-O
InChI
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/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]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1lambda5-pyridin-1-ylium
SMILES
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

References

General References
Not Available
Human Metabolome Database
HMDB0001179
KEGG Compound
C00857
PubChem Compound
165491
PubChem Substance
46507165
ChemSpider
145043
ChEBI
18304
ZINC
ZINC000008216447
PDBe Ligand
DND
PDB Entries
1ee1 / 1ifx / 1kaq / 1kqo / 1nuq / 1wxg / 1xng / 1xqd / 2h29 / 2h2a
show 12 more

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 Solubility1.88 mg/mLALOGPS
logP-0.89ALOGPS
logP-9.4Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.71Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area312.47 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity140.17 m3·mol-1Chemaxon
Polarizability58.09 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9897
Blood Brain Barrier+0.6387
Caco-2 permeable-0.7369
P-glycoprotein substrateNon-substrate0.6077
P-glycoprotein inhibitor INon-inhibitor0.9025
P-glycoprotein inhibitor IINon-inhibitor0.9521
Renal organic cation transporterNon-inhibitor0.95
CYP450 2C9 substrateNon-substrate0.8454
CYP450 2D6 substrateNon-substrate0.8374
CYP450 3A4 substrateNon-substrate0.5272
CYP450 1A2 substrateNon-inhibitor0.8715
CYP450 2C9 inhibitorNon-inhibitor0.9111
CYP450 2D6 inhibitorNon-inhibitor0.8903
CYP450 2C19 inhibitorNon-inhibitor0.8947
CYP450 3A4 inhibitorNon-inhibitor0.8584
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8851
Ames testNon AMES toxic0.8542
CarcinogenicityNon-carcinogens0.9234
BiodegradationNot ready biodegradable0.9304
Rat acute toxicity3.0623 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.977
hERG inhibition (predictor II)Non-inhibitor0.5934
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-MSsplash10-0002-1202903000-23becb537df72d0e35b9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-273.1610053
predicted
DarkChem Lite v0.1.0
[M-H]-274.3279053
predicted
DarkChem Lite v0.1.0
[M-H]-205.99995
predicted
DeepCCS 1.0 (2019)
[M+H]+276.6207053
predicted
DarkChem Lite v0.1.0
[M+H]+275.2822053
predicted
DarkChem Lite v0.1.0
[M+H]+207.95622
predicted
DeepCCS 1.0 (2019)
[M+Na]+276.1600053
predicted
DarkChem Lite v0.1.0
[M+Na]+274.9504053
predicted
DarkChem Lite v0.1.0
[M+Na]+213.69664
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Nad+ synthase activity
Specific Function
Catalyzes a key step in NAD biosynthesis, transforming deamido-NAD into NAD by a two-step reaction.
Gene Name
nadE
Uniprot ID
P18843
Uniprot Name
NH(3)-dependent NAD(+) synthetase
Molecular Weight
30636.56 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]
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Nad+ synthase activity
Specific Function
Catalyzes a key step in NAD biosynthesis, transforming deamido-NAD into NAD by a two-step reaction.
Gene Name
nadE
Uniprot ID
P08164
Uniprot Name
NH(3)-dependent NAD(+) synthetase
Molecular Weight
30394.995 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide adenylyltransferase activity
Specific Function
Catalyzes the formation of NAD(+) from nicotinamide mononucleotide (NMN) and ATP. Can also use the deamidated form; nicotinic acid mononucleotide (NaMN) as substrate with the same efficiency. Can u...
Gene Name
NMNAT1
Uniprot ID
Q9HAN9
Uniprot Name
Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 1
Molecular Weight
31932.22 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]
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide adenylyltransferase activity
Specific Function
Catalyzes the reversible adenylation of nicotinate mononucleotide (NaMN) to nicotinic acid adenine dinucleotide (NaAD).
Gene Name
nadD
Uniprot ID
P54455
Uniprot Name
Nicotinate-nucleotide adenylyltransferase
Molecular Weight
22156.34 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide adenylyltransferase activity
Specific Function
Catalyzes the formation of NAD(+) from nicotinamide mononucleotide (NMN) and ATP. Can also use the deamidated form; nicotinic acid mononucleotide (NaMN) as substrate with the same efficiency. Can u...
Gene Name
NMNAT3
Uniprot ID
Q96T66
Uniprot Name
Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 3
Molecular Weight
28321.525 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]
Kind
Protein
Organism
Helicobacter pylori (strain ATCC 700392 / 26695)
Pharmacological action
Unknown
General Function
Nad+ synthase activity
Specific Function
Not Available
Gene Name
nadE
Uniprot ID
O25096
Uniprot Name
NH(3)-dependent NAD(+) synthetase
Molecular Weight
29268.575 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