NAV

Adenosine-5'-(Dithio)Phosphate

Identification

Generic Name
Adenosine-5'-(Dithio)Phosphate
DrugBank Accession Number
DB03011
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 379.352
Monoisotopic: 379.017396475
Chemical Formula
C10H14N5O5PS2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNuclease P1Not AvailablePenicillium citrinum
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
9WPM6R7Z7Q
CAS number
Not Available
InChI Key
RPDDEEQJNPPYRG-CPTYKQRNSA-N
InChI
InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7?,10-/m1/s1
IUPAC Name
{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)sulfanyl-lambda5-phosphanethione
SMILES
[H][C@]1(COP(O)(S)=S)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
131704226
PubChem Substance
46506295
ChemSpider
64873362
PDBe Ligand
ADS
PDB Entries
1ak0 / 4rbz / 5do4

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 Solubility0.7 mg/mLALOGPS
logP-0.08ALOGPS
logP-2.9Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.31Chemaxon
pKa (Strongest Basic)3.92Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area148.77 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity86.05 m3·mol-1Chemaxon
Polarizability34 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6504
Blood Brain Barrier+0.8971
Caco-2 permeable-0.7115
P-glycoprotein substrateNon-substrate0.7074
P-glycoprotein inhibitor INon-inhibitor0.9098
P-glycoprotein inhibitor IINon-inhibitor0.9955
Renal organic cation transporterNon-inhibitor0.9477
CYP450 2C9 substrateNon-substrate0.781
CYP450 2D6 substrateNon-substrate0.8209
CYP450 3A4 substrateNon-substrate0.5521
CYP450 1A2 substrateNon-inhibitor0.8765
CYP450 2C9 inhibitorNon-inhibitor0.899
CYP450 2D6 inhibitorNon-inhibitor0.916
CYP450 2C19 inhibitorNon-inhibitor0.8949
CYP450 3A4 inhibitorNon-inhibitor0.8539
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9541
Ames testNon AMES toxic0.7246
CarcinogenicityNon-carcinogens0.9026
BiodegradationNot ready biodegradable0.9524
Rat acute toxicity2.2353 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9893
hERG inhibition (predictor II)Non-inhibitor0.8221
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0059000000-08dd43b83982b9df6bb6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0109000000-35d6794511e8c93b2b83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0931000000-abb6d624d4a99d0732a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tc-5709000000-97d5040465a380b27b6d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-9d106fd4d25f5118baf5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-1901000000-528d162362a14b6055ac
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.19171
predicted
DeepCCS 1.0 (2019)
[M+H]+167.58727
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.5521
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nuclease P1
Kind
Protein
Organism
Penicillium citrinum
Pharmacological action
Unknown
General Function
Nucleic acid binding
Specific Function
Hydrolyzes only single-stranded DNA and RNA without apparent specificity for bases.
Gene Name
Not Available
Uniprot ID
P24289
Uniprot Name
Nuclease P1
Molecular Weight
29226.835 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