Deamido-Nad+
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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
Target Actions Organism UNH(3)-dependent NAD(+) synthetase Not Available Escherichia coli (strain K12) UNH(3)-dependent NAD(+) synthetase Not Available Bacillus subtilis (strain 168) UNicotinamide mononucleotide adenylyltransferase 1 Not Available Humans UNicotinate-nucleotide adenylyltransferase Not Available Bacillus subtilis (strain 168) UNicotinamide mononucleotide adenylyltransferase 3 Not Available Humans UNH(3)-dependent NAD(+) synthetase Not Available Helicobacter 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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 1.88 mg/mL ALOGPS logP -0.89 ALOGPS logP -9.4 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.71 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 312.47 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 140.17 m3·mol-1 Chemaxon Polarizability 58.09 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9897 Blood Brain Barrier + 0.6387 Caco-2 permeable - 0.7369 P-glycoprotein substrate Non-substrate 0.6077 P-glycoprotein inhibitor I Non-inhibitor 0.9025 P-glycoprotein inhibitor II Non-inhibitor 0.9521 Renal organic cation transporter Non-inhibitor 0.95 CYP450 2C9 substrate Non-substrate 0.8454 CYP450 2D6 substrate Non-substrate 0.8374 CYP450 3A4 substrate Non-substrate 0.5272 CYP450 1A2 substrate Non-inhibitor 0.8715 CYP450 2C9 inhibitor Non-inhibitor 0.9111 CYP450 2D6 inhibitor Non-inhibitor 0.8903 CYP450 2C19 inhibitor Non-inhibitor 0.8947 CYP450 3A4 inhibitor Non-inhibitor 0.8584 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8851 Ames test Non AMES toxic 0.8542 Carcinogenicity Non-carcinogens 0.9234 Biodegradation Not ready biodegradable 0.9304 Rat acute toxicity 3.0623 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.977 hERG inhibition (predictor II) Non-inhibitor 0.5934
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-1202903000-23becb537df72d0e35b9 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 273.1610053 predictedDarkChem Lite v0.1.0 [M-H]- 274.3279053 predictedDarkChem Lite v0.1.0 [M-H]- 205.99995 predictedDeepCCS 1.0 (2019) [M+H]+ 276.6207053 predictedDarkChem Lite v0.1.0 [M+H]+ 275.2822053 predictedDarkChem Lite v0.1.0 [M+H]+ 207.95622 predictedDeepCCS 1.0 (2019) [M+Na]+ 276.1600053 predictedDarkChem Lite v0.1.0 [M+Na]+ 274.9504053 predictedDarkChem Lite v0.1.0 [M+Na]+ 213.69664 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNH(3)-dependent NAD(+) synthetase
- 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
2. DetailsNH(3)-dependent NAD(+) synthetase
- 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
- 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
- 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
- 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
6. DetailsNH(3)-dependent NAD(+) synthetase
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52