Identification
- Generic Name
- Adenosine-5-Diphosphoribose
- DrugBank Accession Number
- DB02059
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Adenosine-5-Diphosphoribose (DB02059)
- Weight
- Average: 559.3157
Monoisotopic: 559.071673493 - Chemical Formula
- C15H23N5O14P2
- Synonyms
- ADPR
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNAD-dependent protein deacylase sirtuin-5, mitochondrial Not Available Humans Up-hydroxybenzoate hydroxylase Not Available Pseudomonas fluorescens UADP-ribose pyrophosphatase Not Available Shigella flexneri UCDP-glucose 4,6-dehydratase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UElongation factor 2 Not Available Humans UGlyceraldehyde-3-phosphate dehydrogenase Not Available Humans ULactaldehyde reductase Not Available Escherichia coli (strain K12) UMutT/nudix family protein Not Available Mycobacterium tuberculosis UADP compounds hydrolase NudE Not Available Escherichia coli (strain K12) UADP-ribose pyrophosphatase Not Available Thermus thermophilus UNAD-dependent protein deacetylase sirtuin-3, mitochondrial Not Available Humans - 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.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 purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine nucleotide sugars
- Direct Parent
- Purine nucleotide sugars
- Alternative Parents
- Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Organic pyrophosphates / Monosaccharide phosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates / N-substituted imidazoles show 12 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound / Hemiacetal show 32 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
- SRNWOUGRCWSEMX-ZQSHOCFMSA-N
- InChI
- InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
- IUPAC Name
- [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphinic acid
- SMILES
- NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447048
- PubChem Substance
- 46508870
- ChemSpider
- 394252
- ZINC
- ZINC000014880207
- PDBe Ligand
- AR6
- PDB Entries
- 2bfq / 2woe / 3pki / 3q71 / 3sig / 3v2b / 3vfq / 3x0k / 3x0l / 3x0m … show 83 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 3.61 mg/mL ALOGPS logP -1.8 ALOGPS logP -6.2 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 291.52 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 111.12 m3·mol-1 Chemaxon Polarizability 46.29 Å3 Chemaxon Number of Rings 4 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 - 0.941 Blood Brain Barrier + 0.7803 Caco-2 permeable - 0.753 P-glycoprotein substrate Non-substrate 0.6857 P-glycoprotein inhibitor I Non-inhibitor 0.9107 P-glycoprotein inhibitor II Non-inhibitor 0.9858 Renal organic cation transporter Non-inhibitor 0.9597 CYP450 2C9 substrate Non-substrate 0.8788 CYP450 2D6 substrate Non-substrate 0.8378 CYP450 3A4 substrate Non-substrate 0.572 CYP450 1A2 substrate Non-inhibitor 0.8948 CYP450 2C9 inhibitor Non-inhibitor 0.9263 CYP450 2D6 inhibitor Non-inhibitor 0.8856 CYP450 2C19 inhibitor Non-inhibitor 0.9138 CYP450 3A4 inhibitor Non-inhibitor 0.8623 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9442 Ames test Non AMES toxic 0.869 Carcinogenicity Non-carcinogens 0.9273 Biodegradation Not ready biodegradable 0.9606 Rat acute toxicity 2.7259 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9633 hERG inhibition (predictor II) Non-inhibitor 0.7767
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- NAD-dependent lysine demalonylase, desuccinylase and deglutarylase that specifically removes malonyl, succinyl and glutaryl groups on target proteins (PubMed:21908771, PubMed:22076378, PubMed:24703...
- Gene Name
- SIRT5
- Uniprot ID
- Q9NXA8
- Uniprot Name
- NAD-dependent protein deacylase sirtuin-5, mitochondrial
- Molecular Weight
- 33880.605 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Pseudomonas fluorescens
- Pharmacological action
- Unknown
- General Function
- Fad binding
- Specific Function
- Not Available
- Gene Name
- pobA
- Uniprot ID
- P00438
- Uniprot Name
- p-hydroxybenzoate hydroxylase
- Molecular Weight
- 44321.205 Da
References
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Acts on ADP-mannose and ADP-glucose as well as ADP-ribose. Prevents glycogen biosynthesis. The reaction catalyzed by this enzyme is a limiting step of the gluconeogenic process (By similarity).
- Gene Name
- nudF
- Uniprot ID
- P83844
- Uniprot Name
- ADP-ribose pyrophosphatase
- Molecular Weight
- 23666.61 Da
References
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Cdp-glucose 4,6-dehydratase activity
- Specific Function
- Not Available
- Gene Name
- rfbG
- Uniprot ID
- P26397
- Uniprot Name
- CDP-glucose 4,6-dehydratase
- Molecular Weight
- 41021.34 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Translation elongation factor activity
- Specific Function
- Catalyzes the GTP-dependent ribosomal translocation step during translation elongation. During this step, the ribosome changes from the pre-translocational (PRE) to the post-translocational (POST) ...
- Gene Name
- EEF2
- Uniprot ID
- P13639
- Uniprot Name
- Elongation factor 2
- Molecular Weight
- 95337.385 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidyl-cysteine s-nitrosylase activity
- Specific Function
- Has both glyceraldehyde-3-phosphate dehydrogenase and nitrosylase activities, thereby playing a role in glycolysis and nuclear functions, respectively. Participates in nuclear events including tran...
- Gene Name
- GAPDH
- Uniprot ID
- P04406
- Uniprot Name
- Glyceraldehyde-3-phosphate dehydrogenase
- Molecular Weight
- 36053.0 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Lactaldehyde reductase activity
- Specific Function
- Not Available
- Gene Name
- fucO
- Uniprot ID
- P0A9S1
- Uniprot Name
- Lactaldehyde reductase
- Molecular Weight
- 40513.025 Da
References
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Manganese ion binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- O33199
- Uniprot Name
- MutT/nudix family protein
- Molecular Weight
- 22892.68 Da
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Active on adenosine(5')triphospho(5')adenosine (Ap3A), ADP-ribose, NADH, adenosine(5')diphospho(5')adenosine (Ap2A).
- Gene Name
- nudE
- Uniprot ID
- P45799
- Uniprot Name
- ADP compounds hydrolase NudE
- Molecular Weight
- 21152.975 Da
- Kind
- Protein
- Organism
- Thermus thermophilus
- Pharmacological action
- Unknown
- General Function
- Nucleotide binding
- Specific Function
- Not Available
- Gene Name
- ndx4
- Uniprot ID
- Q84CU3
- Uniprot Name
- ADP-ribose pyrophosphatase
- Molecular Weight
- 19263.785 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- NAD-dependent protein deacetylase. Activates or deactivates mitochondrial target proteins by deacetylating key lysine residues. Known targets include ACSS1, IDH, GDH, SOD2, PDHA1, LCAD, SDHA and th...
- Gene Name
- SIRT3
- Uniprot ID
- Q9NTG7
- Uniprot Name
- NAD-dependent protein deacetylase sirtuin-3, mitochondrial
- Molecular Weight
- 43572.71 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52