2'-O-Acetyl Adenosine-5-Diphosphoribose

Identification

Name
2'-O-Acetyl Adenosine-5-Diphosphoribose
Accession Number
DB03478  (EXPT02408)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
Not Available
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 601.3524
Monoisotopic: 601.082238179
Chemical Formula
C17H25N5O15P2
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}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
SMILES
[H][[email protected]]1(O)O[[email protected]]([H])(COP(O)(=O)OP(O)(=O)OC[[email protected]@]2([H])O[[email protected]@]([H])(N3C=NC4=C(N)N=CN=C34)[[email protected]]([H])(O)[[email protected]]2([H])O)[[email protected]@]([H])(O)[[email protected]@]1([H])OC(C)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNAD-dependent protein deacylase sirtuin-5, mitochondrialNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
ChemSpider
394253
HET
OAD
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

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 Solubility3.54 mg/mLALOGPS
logP-1.7ALOGPS
logP-6.5ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area297.59 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity120.27 m3·mol-1ChemAxon
Polarizability50.67 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8594
Blood Brain Barrier+0.5397
Caco-2 permeable-0.7724
P-glycoprotein substrateNon-substrate0.5792
P-glycoprotein inhibitor INon-inhibitor0.8956
P-glycoprotein inhibitor IINon-inhibitor0.9845
Renal organic cation transporterNon-inhibitor0.9666
CYP450 2C9 substrateNon-substrate0.8276
CYP450 2D6 substrateNon-substrate0.8452
CYP450 3A4 substrateNon-substrate0.5388
CYP450 1A2 substrateNon-inhibitor0.8872
CYP450 2C9 inhibitorNon-inhibitor0.9251
CYP450 2D6 inhibitorNon-inhibitor0.8695
CYP450 2C19 inhibitorNon-inhibitor0.9151
CYP450 3A4 inhibitorNon-inhibitor0.8949
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9356
Ames testNon AMES toxic0.8688
CarcinogenicityNon-carcinogens0.9216
BiodegradationNot ready biodegradable0.9608
Rat acute toxicity2.8029 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9764
hERG inhibition (predictor II)Non-inhibitor0.7697
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 LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
  3. 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. [PubMed:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:05