2'-O-Acetyl Adenosine-5-Diphosphoribose
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Identification
- Generic Name
- 2'-O-Acetyl Adenosine-5-Diphosphoribose
- DrugBank Accession Number
- DB03478
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 601.3524
Monoisotopic: 601.082238179 - Chemical Formula
- C17H25N5O15P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNAD-dependent protein deacylase sirtuin-5, 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. 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 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 / Monosaccharide phosphates / Organic pyrophosphates / 6-aminopurines / Aminopyrimidines and derivatives / Monoalkyl phosphates / N-substituted imidazoles show 15 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group show 36 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
- BFNOPXRXIQJDHO-DLFWLGJNSA-N
- InChI
- InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
- IUPAC Name
- [({[(2R,3R,4R,5S)-4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
- SMILES
- [H][C@]1(O)O[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])OC(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447049
- PubChem Substance
- 46505222
- ChemSpider
- 394253
- ZINC
- ZINC000058638658
- PDBe Ligand
- OAD
- PDB Entries
- 1m2n / 1q1a / 2h4j / 4buz / 4bv2 / 4bvh
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 3.54 mg/mL ALOGPS logP -1.7 ALOGPS logP -5.7 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 7 Chemaxon Polar Surface Area 297.59 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 120.27 m3·mol-1 Chemaxon Polarizability 50.67 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 - 0.8594 Blood Brain Barrier + 0.5397 Caco-2 permeable - 0.7724 P-glycoprotein substrate Non-substrate 0.5792 P-glycoprotein inhibitor I Non-inhibitor 0.8956 P-glycoprotein inhibitor II Non-inhibitor 0.9845 Renal organic cation transporter Non-inhibitor 0.9666 CYP450 2C9 substrate Non-substrate 0.8276 CYP450 2D6 substrate Non-substrate 0.8452 CYP450 3A4 substrate Non-substrate 0.5388 CYP450 1A2 substrate Non-inhibitor 0.8872 CYP450 2C9 inhibitor Non-inhibitor 0.9251 CYP450 2D6 inhibitor Non-inhibitor 0.8695 CYP450 2C19 inhibitor Non-inhibitor 0.9151 CYP450 3A4 inhibitor Non-inhibitor 0.8949 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9356 Ames test Non AMES toxic 0.8688 Carcinogenicity Non-carcinogens 0.9216 Biodegradation Not ready biodegradable 0.9608 Rat acute toxicity 2.8029 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9764 hERG inhibition (predictor II) Non-inhibitor 0.7697
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.07274 predictedDeepCCS 1.0 (2019) [M+H]+ 193.4683 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.43095 predictedDeepCCS 1.0 (2019)
Targets
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- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52